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/H36-8b100ab0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H36-8b100ab0/inputs/seq.fa: 2 curr_seq: _CUCAUGCCCAUAAUCCCAGCA_ curr_seq: _UGCUGGGAUUAUGGGCAUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCAUGCCCAUAAUCCCAGCA chainId: B, chainSeq: UGCUGGGAUUAUGGGCAUGAG 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/H36-8b100ab0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H36-8b100ab0/inputs/seq.fa: 2 curr_seq: _CUCAUGCCCAUAAUCCCAGCA_ curr_seq: _UGCUGGGAUUAUGGGCAUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCAUGCCCAUAAUCCCAGCA chainId: B, chainSeq: UGCUGGGAUUAUGGGCAUGAG 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/H36-8b100ab0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H36-8b100ab0/inputs/seq.fa: 2 curr_seq: _CUCAUGCCCAUAAUCCCAGCA_ curr_seq: _UGCUGGGAUUAUGGGCAUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCAUGCCCAUAAUCCCAGCA chainId: B, chainSeq: UGCUGGGAUUAUGGGCAUGAG 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/H36-8b100ab0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H36-8b100ab0/inputs/seq.fa: 2 curr_seq: _CUCAUGCCCAUAAUCCCAGCA_ curr_seq: _UGCUGGGAUUAUGGGCAUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCAUGCCCAUAAUCCCAGCA chainId: B, chainSeq: UGCUGGGAUUAUGGGCAUGAG 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/H36-8b100ab0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H36-8b100ab0/inputs/seq.fa: 2 curr_seq: _CUCAUGCCCAUAAUCCCAGCA_ curr_seq: _UGCUGGGAUUAUGGGCAUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCAUGCCCAUAAUCCCAGCA chainId: B, chainSeq: UGCUGGGAUUAUGGGCAUGAG 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/H36-8b100ab0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H36-8b100ab0/inputs/seq.fa: 2 curr_seq: _CUCAUGCCCAUAAUCCCAGCA_ curr_seq: _UGCUGGGAUUAUGGGCAUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCAUGCCCAUAAUCCCAGCA chainId: B, chainSeq: UGCUGGGAUUAUGGGCAUGAG 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/H36-8b100ab0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H36-8b100ab0/inputs/seq.fa: 2 curr_seq: _CUCAUGCCCAUAAUCCCAGCA_ curr_seq: _UGCUGGGAUUAUGGGCAUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCAUGCCCAUAAUCCCAGCA chainId: B, chainSeq: UGCUGGGAUUAUGGGCAUGAG 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/H36-8b100ab0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H36-8b100ab0/inputs/seq.fa: 2 curr_seq: _CUCAUGCCCAUAAUCCCAGCA_ curr_seq: _UGCUGGGAUUAUGGGCAUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCAUGCCCAUAAUCCCAGCA chainId: B, chainSeq: UGCUGGGAUUAUGGGCAUGAG 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/H36-8b100ab0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H36-8b100ab0/inputs/seq.fa: 2 curr_seq: _CUCAUGCCCAUAAUCCCAGCA_ curr_seq: _UGCUGGGAUUAUGGGCAUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCAUGCCCAUAAUCCCAGCA chainId: B, chainSeq: UGCUGGGAUUAUGGGCAUGAG 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/H36-8b100ab0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H36-8b100ab0/inputs/seq.fa: 2 curr_seq: _CUCAUGCCCAUAAUCCCAGCA_ curr_seq: _UGCUGGGAUUAUGGGCAUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCAUGCCCAUAAUCCCAGCA chainId: B, chainSeq: UGCUGGGAUUAUGGGCAUGAG 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: 656.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890744 (E_RNA) where: Base-Base interactions energy: -0.710 where: short stacking energy: -0.710 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: 754.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 656.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890744 (E_RNA) where: Base-Base interactions energy: -0.710 where: short stacking energy: -0.710 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: 754.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 656.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890744 (E_RNA) where: Base-Base interactions energy: -0.710 where: short stacking energy: -0.710 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: 754.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 656.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890744 (E_RNA) where: Base-Base interactions energy: -0.710 where: short stacking energy: -0.710 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: 754.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 656.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890744 (E_RNA) where: Base-Base interactions energy: -0.710 where: short stacking energy: -0.710 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: 754.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 656.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890744 (E_RNA) where: Base-Base interactions energy: -0.710 where: short stacking energy: -0.710 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: 754.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 656.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890744 (E_RNA) where: Base-Base interactions energy: -0.710 where: short stacking energy: -0.710 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: 754.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 656.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890744 (E_RNA) where: Base-Base interactions energy: -0.710 where: short stacking energy: -0.710 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: 754.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 656.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890744 (E_RNA) where: Base-Base interactions energy: -0.710 where: short stacking energy: -0.710 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: 754.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 656.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890744 (E_RNA) where: Base-Base interactions energy: -0.710 where: short stacking energy: -0.710 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: 754.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -400.509958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.509958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.284932 (E_RNA) where: Base-Base interactions energy: -300.531 where: short stacking energy: -91.736 Base-Backbone interact. energy: -0.198 local terms energy: -114.570455 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -323.672653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.672653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.841258 (E_RNA) where: Base-Base interactions energy: -225.252 where: short stacking energy: -81.016 Base-Backbone interact. energy: 0.028 local terms energy: -112.315342 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 10.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -327.285978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.285978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.416434 (E_RNA) where: Base-Base interactions energy: -225.653 where: short stacking energy: -77.041 Base-Backbone interact. energy: -0.403 local terms energy: -113.360007 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 12.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -400.374955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.374955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.678570 (E_RNA) where: Base-Base interactions energy: -292.224 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.237 local terms energy: -116.217355 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -25.610 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -336.529671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.529671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.518832 (E_RNA) where: Base-Base interactions energy: -226.431 where: short stacking energy: -83.394 Base-Backbone interact. energy: -0.300 local terms energy: -124.788564 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -378.770239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.770239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.588429 (E_RNA) where: Base-Base interactions energy: -274.742 where: short stacking energy: -102.548 Base-Backbone interact. energy: 0.139 local terms energy: -115.411231 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -363.362136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.362136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.779870 (E_RNA) where: Base-Base interactions energy: -282.128 where: short stacking energy: -85.683 Base-Backbone interact. energy: -0.037 local terms energy: -89.737671 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -257.352171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.352171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.819347 (E_RNA) where: Base-Base interactions energy: -176.562 where: short stacking energy: -64.106 Base-Backbone interact. energy: -0.541 local terms energy: -97.716638 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 17.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -315.765258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.765258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.257328 (E_RNA) where: Base-Base interactions energy: -242.282 where: short stacking energy: -95.550 Base-Backbone interact. energy: -0.791 local terms energy: -87.360346 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 13.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -256.594232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.594232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.723338 (E_RNA) where: Base-Base interactions energy: -182.466 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.169 local terms energy: -94.088427 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 20.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -459.737513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.737513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.430086 (E_RNA) where: Base-Base interactions energy: -339.038 where: short stacking energy: -118.908 Base-Backbone interact. energy: -0.239 local terms energy: -127.683898 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -360.115496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.115496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.218141 (E_RNA) where: Base-Base interactions energy: -260.895 where: short stacking energy: -82.346 Base-Backbone interact. energy: -0.644 local terms energy: -107.678656 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 9.103 (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: 3 Temperature: 1.000000 Total energy: -389.907574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.907574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.378286 (E_RNA) where: Base-Base interactions energy: -281.538 where: short stacking energy: -102.342 Base-Backbone interact. energy: 0.146 local terms energy: -121.415204 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 12.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -403.201410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.201410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.092925 (E_RNA) where: Base-Base interactions energy: -305.422 where: short stacking energy: -105.938 Base-Backbone interact. energy: -0.570 local terms energy: -111.807847 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 13.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -349.579650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.579650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.058404 (E_RNA) where: Base-Base interactions energy: -255.399 where: short stacking energy: -105.240 Base-Backbone interact. energy: 0.998 local terms energy: -104.177832 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -431.303450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.303450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.938829 (E_RNA) where: Base-Base interactions energy: -324.668 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.680 local terms energy: -113.507249 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -407.221374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.221374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.306366 (E_RNA) where: Base-Base interactions energy: -306.811 where: short stacking energy: -104.832 Base-Backbone interact. energy: -0.555 local terms energy: -106.940288 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -384.530661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.530661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.887490 (E_RNA) where: Base-Base interactions energy: -287.649 where: short stacking energy: -91.895 Base-Backbone interact. energy: -0.260 local terms energy: -104.788612 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -276.894377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.894377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.658438 (E_RNA) where: Base-Base interactions energy: -200.818 where: short stacking energy: -76.529 Base-Backbone interact. energy: -0.173 local terms energy: -98.345427 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -375.811853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.811853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.815685 (E_RNA) where: Base-Base interactions energy: -275.145 where: short stacking energy: -90.240 Base-Backbone interact. energy: -0.343 local terms energy: -107.594919 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -487.877901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.877901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.651126 (E_RNA) where: Base-Base interactions energy: -374.921 where: short stacking energy: -130.156 Base-Backbone interact. energy: -0.405 local terms energy: -117.727912 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -373.213655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.213655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.701988 (E_RNA) where: Base-Base interactions energy: -270.922 where: short stacking energy: -83.482 Base-Backbone interact. energy: -0.934 local terms energy: -109.845352 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -439.638595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.638595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.157267 (E_RNA) where: Base-Base interactions energy: -314.976 where: short stacking energy: -113.699 Base-Backbone interact. energy: -0.393 local terms energy: -130.788354 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 6.519 (S_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: -461.071465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.071465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.086025 (E_RNA) where: Base-Base interactions energy: -334.648 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.162 local terms energy: -130.275958 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -478.377422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.377422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.619936 (E_RNA) where: Base-Base interactions energy: -346.975 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.006 local terms energy: -133.639738 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -347.948773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.948773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.512528 (E_RNA) where: Base-Base interactions energy: -255.463 where: short stacking energy: -79.701 Base-Backbone interact. energy: 0.203 local terms energy: -102.270957 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -410.956584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.956584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.504926 (E_RNA) where: Base-Base interactions energy: -313.132 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.119 local terms energy: -108.254146 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 10.548 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -459.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.113000 (E_RNA) where: Base-Base interactions energy: -345.953 where: short stacking energy: -126.251 Base-Backbone interact. energy: -0.487 local terms energy: -115.672823 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -29.820 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -449.257765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.257765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.289957 (E_RNA) where: Base-Base interactions energy: -332.027 where: short stacking energy: -113.831 Base-Backbone interact. energy: -0.076 local terms energy: -126.187002 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 9.032 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -352.841489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.841489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.378134 (E_RNA) where: Base-Base interactions energy: -265.924 where: short stacking energy: -94.450 Base-Backbone interact. energy: 0.320 local terms energy: -101.774516 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 14.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -523.896839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.896839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.481256 (E_RNA) where: Base-Base interactions energy: -396.645 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.419 local terms energy: -132.768669 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -466.501918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.501918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.698144 (E_RNA) where: Base-Base interactions energy: -340.761 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.192 local terms energy: -131.745444 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -425.177396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.177396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.038892 (E_RNA) where: Base-Base interactions energy: -316.850 where: short stacking energy: -100.268 Base-Backbone interact. energy: -0.408 local terms energy: -113.896619 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -486.596506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.596506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357508 (E_RNA) where: Base-Base interactions energy: -370.260 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.659 local terms energy: -118.488069 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -466.816364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.816364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.598344 (E_RNA) where: Base-Base interactions energy: -345.839 where: short stacking energy: -128.841 Base-Backbone interact. energy: -0.227 local terms energy: -127.380708 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -437.366464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.366464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.139249 (E_RNA) where: Base-Base interactions energy: -318.895 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.987 local terms energy: -123.257166 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -342.280387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.280387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.886422 (E_RNA) where: Base-Base interactions energy: -250.514 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.284 local terms energy: -105.088071 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 13.606 (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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -472.872720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.872720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.423721 (E_RNA) where: Base-Base interactions energy: -369.443 where: short stacking energy: -129.890 Base-Backbone interact. energy: 0.623 local terms energy: -107.719464 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -470.303823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.303823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.339916 (E_RNA) where: Base-Base interactions energy: -349.672 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.289 local terms energy: -121.379618 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -37.311 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -526.171492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.171492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.598856 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.046 local terms energy: -138.759310 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -515.536242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.536242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158303 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.175 local terms energy: -124.147057 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -496.045554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.045554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.075353 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -122.129 Base-Backbone interact. energy: -0.288 local terms energy: -134.455890 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -492.530504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.530504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.105442 (E_RNA) where: Base-Base interactions energy: -369.139 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.994 local terms energy: -127.058940 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -438.648117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.648117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.365274 (E_RNA) where: Base-Base interactions energy: -315.490 where: short stacking energy: -105.081 Base-Backbone interact. energy: -0.025 local terms energy: -129.850556 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -467.635696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.635696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.341505 (E_RNA) where: Base-Base interactions energy: -340.290 where: short stacking energy: -125.540 Base-Backbone interact. energy: -0.148 local terms energy: -131.902865 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -434.322257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.322257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.001887 (E_RNA) where: Base-Base interactions energy: -317.071 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.907 local terms energy: -124.023413 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 7.680 (S_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: 6 Temperature: 1.200000 Total energy: -489.576562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.576562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.418374 (E_RNA) where: Base-Base interactions energy: -369.980 where: short stacking energy: -130.413 Base-Backbone interact. energy: 0.716 local terms energy: -122.155231 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -380.708550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.708550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.768616 (E_RNA) where: Base-Base interactions energy: -275.188 where: short stacking energy: -95.203 Base-Backbone interact. energy: -0.029 local terms energy: -111.552189 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 6.060 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -532.019757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.019757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.400058 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.162 local terms energy: -131.401811 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -43.001 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -493.880328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.880328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.624880 (E_RNA) where: Base-Base interactions energy: -372.317 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.331 local terms energy: -123.976824 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -514.741117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.741117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.589914 (E_RNA) where: Base-Base interactions energy: -383.725 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.199 local terms energy: -137.768175 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -523.515612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.515612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.174491 (E_RNA) where: Base-Base interactions energy: -386.799 where: short stacking energy: -131.097 Base-Backbone interact. energy: -0.152 local terms energy: -140.223789 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -34.320 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: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -498.718894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.718894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.716114 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.623 local terms energy: -131.442544 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 5.997 (S_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: 7 Temperature: 1.050000 Total energy: -486.165239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.165239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.870864 (E_RNA) where: Base-Base interactions energy: -375.515 where: short stacking energy: -132.180 Base-Backbone interact. energy: 0.222 local terms energy: -113.577717 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -411.937605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.937605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.060189 (E_RNA) where: Base-Base interactions energy: -302.349 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.274 local terms energy: -117.436912 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 8.123 (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: 7 Temperature: 1.150000 Total energy: -500.001310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.001310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.525354 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -133.426 Base-Backbone interact. energy: 0.692 local terms energy: -128.056549 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -426.249869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.249869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.235359 (E_RNA) where: Base-Base interactions energy: -312.130 where: short stacking energy: -112.412 Base-Backbone interact. energy: -0.652 local terms energy: -117.453051 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -574.483724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688730 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.001 local terms energy: -143.688470 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -406.621043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.621043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.373400 (E_RNA) where: Base-Base interactions energy: -306.492 where: short stacking energy: -109.101 Base-Backbone interact. energy: -0.730 local terms energy: -108.151029 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. 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: -505.477074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.477074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.188810 (E_RNA) where: Base-Base interactions energy: -384.687 where: short stacking energy: -138.648 Base-Backbone interact. energy: -0.949 local terms energy: -121.552515 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -40.302 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: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -556.389750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338865 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.232 local terms energy: -149.467923 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 1.949 (S_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: -520.289298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.289298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485581 (E_RNA) where: Base-Base interactions energy: -387.783 where: short stacking energy: -133.450 Base-Backbone interact. energy: -0.126 local terms energy: -136.042044 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -497.227035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.734270 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -127.918 Base-Backbone interact. energy: 0.358 local terms energy: -131.385719 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -495.306960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.306960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.597046 (E_RNA) where: Base-Base interactions energy: -372.367 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.432 local terms energy: -130.798702 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -504.577665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.577665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.536888 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -139.748 Base-Backbone interact. energy: -0.679 local terms energy: -127.975939 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -404.613259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.613259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.839778 (E_RNA) where: Base-Base interactions energy: -306.050 where: short stacking energy: -109.475 Base-Backbone interact. energy: -0.245 local terms energy: -108.544891 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -582.023124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.251051 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.041 local terms energy: -151.723045 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -432.596515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.596515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.226404 (E_RNA) where: Base-Base interactions energy: -323.697 where: short stacking energy: -111.114 Base-Backbone interact. energy: 0.641 local terms energy: -119.169668 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -498.430798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.430798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.621040 (E_RNA) where: Base-Base interactions energy: -370.743 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.004 local terms energy: -129.873913 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -387.676280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.676280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.933194 (E_RNA) where: Base-Base interactions energy: -303.104 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.463 local terms energy: -93.610083 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -559.008194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.008194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624781 (E_RNA) where: Base-Base interactions energy: -411.539 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.372 local terms energy: -148.714213 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -502.735379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.735379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.290467 (E_RNA) where: Base-Base interactions energy: -366.212 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.199 local terms energy: -138.878680 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -35.655 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -519.484681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.484681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.156061 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.257 local terms energy: -121.853590 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -522.260614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.260614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.687890 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -131.767 Base-Backbone interact. energy: -0.660 local terms energy: -134.112106 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -32.258 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: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -494.215852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.215852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.096997 (E_RNA) where: Base-Base interactions energy: -370.531 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.644 local terms energy: -127.922516 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -576.283472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.283472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198325 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.004 local terms energy: -152.099495 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -411.386433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.386433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.087564 (E_RNA) where: Base-Base interactions energy: -298.283 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.179 local terms energy: -120.665003 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -519.118351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.118351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.376573 (E_RNA) where: Base-Base interactions energy: -380.339 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.172 local terms energy: -146.864978 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -418.235324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.235324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.632534 (E_RNA) where: Base-Base interactions energy: -316.910 where: short stacking energy: -120.457 Base-Backbone interact. energy: -0.732 local terms energy: -112.991005 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 12.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -389.354831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.354831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.112520 (E_RNA) where: Base-Base interactions energy: -313.598 where: short stacking energy: -114.028 Base-Backbone interact. energy: 0.193 local terms energy: -82.707997 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -8.323 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -557.557526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.784430 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.449 local terms energy: -145.682297 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -502.126922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.126922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.116561 (E_RNA) where: Base-Base interactions energy: -370.247 where: short stacking energy: -132.721 Base-Backbone interact. energy: -0.096 local terms energy: -134.773499 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -518.108757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.108757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.460246 (E_RNA) where: Base-Base interactions energy: -399.115 where: short stacking energy: -140.127 Base-Backbone interact. energy: 1.136 local terms energy: -122.859298 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -520.006629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.006629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.076786 (E_RNA) where: Base-Base interactions energy: -387.294 where: short stacking energy: -137.023 Base-Backbone interact. energy: 0.339 local terms energy: -135.121620 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -589.852600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.852600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.193159 (E_RNA) where: Base-Base interactions energy: -439.609 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.003 local terms energy: -151.606740 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -474.762570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.762570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.835167 (E_RNA) where: Base-Base interactions energy: -352.504 where: short stacking energy: -129.628 Base-Backbone interact. energy: -1.318 local terms energy: -127.012886 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -527.829046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.829046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.891022 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.183 local terms energy: -136.463117 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 2.062 (S_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: -398.779683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.779683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.992439 (E_RNA) where: Base-Base interactions energy: -285.386 where: short stacking energy: -112.165 Base-Backbone interact. energy: 1.028 local terms energy: -124.634491 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -417.762631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.762631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.901386 (E_RNA) where: Base-Base interactions energy: -315.133 where: short stacking energy: -116.160 Base-Backbone interact. energy: -0.703 local terms energy: -113.065921 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 11.139 (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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -372.081272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.081272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.212898 (E_RNA) where: Base-Base interactions energy: -271.280 where: short stacking energy: -104.983 Base-Backbone interact. energy: 0.389 local terms energy: -119.321930 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 18.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -565.533685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414355 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.556 local terms energy: -145.616255 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -41.691 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: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -521.291079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.291079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.519065 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.154 local terms energy: -126.905382 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -495.491011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.491011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.139955 (E_RNA) where: Base-Base interactions energy: -373.088 where: short stacking energy: -122.390 Base-Backbone interact. energy: 0.114 local terms energy: -125.165776 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -592.137559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674584 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.642 local terms energy: -155.877383 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.170 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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -505.574724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.574724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.241623 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -139.290 Base-Backbone interact. energy: -0.018 local terms energy: -130.890228 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -539.810175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.810175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.028583 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.045 local terms energy: -149.507463 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -492.350114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.350114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.168404 (E_RNA) where: Base-Base interactions energy: -358.261 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.701 local terms energy: -138.206384 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -430.659806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.659806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.008711 (E_RNA) where: Base-Base interactions energy: -305.198 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.662 local terms energy: -130.149153 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -31.591 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: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -409.059965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.059965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226653 (E_RNA) where: Base-Base interactions energy: -311.734 where: short stacking energy: -106.507 Base-Backbone interact. energy: -0.065 local terms energy: -104.428465 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 7.167 (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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -395.439472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.439472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.448884 (E_RNA) where: Base-Base interactions energy: -294.044 where: short stacking energy: -113.308 Base-Backbone interact. energy: -0.197 local terms energy: -117.208190 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 16.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -555.798558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.798558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.445148 (E_RNA) where: Base-Base interactions energy: -410.193 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.798 local terms energy: -146.454774 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -41.528 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -519.376230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.376230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.907900 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.174 local terms energy: -130.530505 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -609.046294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.046294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174361 (E_RNA) where: Base-Base interactions energy: -452.479 where: short stacking energy: -174.013 Base-Backbone interact. energy: -0.001 local terms energy: -156.694639 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -488.898835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.898835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.383733 (E_RNA) where: Base-Base interactions energy: -358.359 where: short stacking energy: -121.069 Base-Backbone interact. energy: -0.099 local terms energy: -134.925550 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -531.578447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.578447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.054001 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.057 local terms energy: -132.835585 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -40.067 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: 12 Temperature: 1.150000 Total energy: -504.348701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.348701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013089 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -140.380 Base-Backbone interact. energy: -0.481 local terms energy: -132.585904 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -500.302218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.302218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.205406 (E_RNA) where: Base-Base interactions energy: -371.687 where: short stacking energy: -138.442 Base-Backbone interact. energy: -1.283 local terms energy: -136.235146 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -479.396517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.396517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.622456 (E_RNA) where: Base-Base interactions energy: -363.157 where: short stacking energy: -127.893 Base-Backbone interact. energy: -0.648 local terms energy: -118.817528 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -421.944054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.944054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.809209 (E_RNA) where: Base-Base interactions energy: -319.923 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.166 local terms energy: -114.720358 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 12.865 (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: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -414.809556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.809556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.555092 (E_RNA) where: Base-Base interactions energy: -316.213 where: short stacking energy: -111.615 Base-Backbone interact. energy: -0.090 local terms energy: -107.252610 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 8.746 (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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -564.148951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.723398 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.188 local terms energy: -142.507125 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -612.189906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.189906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503737 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -167.368 Base-Backbone interact. energy: -1.069 local terms energy: -172.548970 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -501.963058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.963058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.492633 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -140.115 Base-Backbone interact. energy: -0.083 local terms energy: -123.802247 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -554.383816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.383816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459496 (E_RNA) where: Base-Base interactions energy: -413.703 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.089 local terms energy: -141.667761 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -43.647 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: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -478.859123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.859123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.125855 (E_RNA) where: Base-Base interactions energy: -345.495 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.012 local terms energy: -136.618678 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 3.267 (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: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -484.147832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.147832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.932749 (E_RNA) where: Base-Base interactions energy: -357.502 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.325 local terms energy: -130.105876 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 3.785 (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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -495.742120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.742120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.245239 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.490 local terms energy: -130.143778 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 10.503 (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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -485.165111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.165111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.379274 (E_RNA) where: Base-Base interactions energy: -366.163 where: short stacking energy: -136.200 Base-Backbone interact. energy: -0.087 local terms energy: -126.129982 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -406.179445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.179445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.765107 (E_RNA) where: Base-Base interactions energy: -301.923 where: short stacking energy: -109.057 Base-Backbone interact. energy: 0.598 local terms energy: -113.440115 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -381.374415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.374415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.027108 (E_RNA) where: Base-Base interactions energy: -277.536 where: short stacking energy: -112.365 Base-Backbone interact. energy: -0.050 local terms energy: -119.451740 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 13.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -625.113490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.113490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.176474 (E_RNA) where: Base-Base interactions energy: -459.281 where: short stacking energy: -174.403 Base-Backbone interact. energy: -0.000 local terms energy: -165.895560 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -52.906 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -557.801783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.321287 (E_RNA) where: Base-Base interactions energy: -421.757 where: short stacking energy: -143.113 Base-Backbone interact. energy: -0.332 local terms energy: -137.232409 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -553.979816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018602 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.082 local terms energy: -146.527114 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -492.570271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.570271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.231133 (E_RNA) where: Base-Base interactions energy: -368.769 where: short stacking energy: -133.482 Base-Backbone interact. energy: 0.310 local terms energy: -128.771559 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -501.947956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.947956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.894981 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.026 local terms energy: -123.473612 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -462.577590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.577590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.451104 (E_RNA) where: Base-Base interactions energy: -341.943 where: short stacking energy: -122.469 Base-Backbone interact. energy: -0.733 local terms energy: -123.774731 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 3.874 (S_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: 14 Temperature: 1.200000 Total energy: -493.430440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.430440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.191983 (E_RNA) where: Base-Base interactions energy: -371.497 where: short stacking energy: -141.781 Base-Backbone interact. energy: 0.259 local terms energy: -125.954524 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -38.654 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -486.255220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.427583 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -136.064 Base-Backbone interact. energy: 0.895 local terms energy: -125.101947 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -397.231824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.231824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.449195 (E_RNA) where: Base-Base interactions energy: -307.441 where: short stacking energy: -116.382 Base-Backbone interact. energy: 0.777 local terms energy: -103.784853 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 13.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -421.591944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.591944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.908133 (E_RNA) where: Base-Base interactions energy: -314.497 where: short stacking energy: -118.165 Base-Backbone interact. energy: 6.384 local terms energy: -122.795113 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 9.316 (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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -618.911406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.911406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.138756 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.002 local terms energy: -170.376527 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.270 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: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -565.713388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.713388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576789 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.308 local terms energy: -151.441923 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -40.535 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -548.596262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.596262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.195906 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -144.079 Base-Backbone interact. energy: -0.953 local terms energy: -147.439089 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -502.213141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.213141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.173838 (E_RNA) where: Base-Base interactions energy: -371.023 where: short stacking energy: -137.962 Base-Backbone interact. energy: 0.491 local terms energy: -133.641310 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -519.225380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.225380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.693462 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -141.744 Base-Backbone interact. energy: -0.309 local terms energy: -125.699140 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -35.094 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: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -483.418556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.418556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.499817 (E_RNA) where: Base-Base interactions energy: -364.654 where: short stacking energy: -137.037 Base-Backbone interact. energy: -0.402 local terms energy: -130.333120 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 11.081 (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: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -446.778480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.778480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.342130 (E_RNA) where: Base-Base interactions energy: -340.847 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.169 local terms energy: -112.326176 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -496.610251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.610251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.692237 (E_RNA) where: Base-Base interactions energy: -362.351 where: short stacking energy: -140.819 Base-Backbone interact. energy: -0.209 local terms energy: -140.132617 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -412.543889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.543889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.400182 (E_RNA) where: Base-Base interactions energy: -314.491 where: short stacking energy: -121.848 Base-Backbone interact. energy: -0.730 local terms energy: -111.179231 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 13.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -422.818984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.818984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.536484 (E_RNA) where: Base-Base interactions energy: -324.767 where: short stacking energy: -111.229 Base-Backbone interact. energy: -0.582 local terms energy: -103.186666 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 5.718 (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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -624.872770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.872770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.960170 (E_RNA) where: Base-Base interactions energy: -455.922 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.000 local terms energy: -169.652806 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -566.843356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.946428 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.103 local terms energy: -150.830585 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -40.822 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: 16 Temperature: 1.000000 Total energy: -556.692474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.643081 (E_RNA) where: Base-Base interactions energy: -402.083 where: short stacking energy: -146.818 Base-Backbone interact. energy: -1.174 local terms energy: -155.386429 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -512.279381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.279381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.027030 (E_RNA) where: Base-Base interactions energy: -380.984 where: short stacking energy: -137.091 Base-Backbone interact. energy: 5.117 local terms energy: -139.159763 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 2.748 (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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -494.708674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.708674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.228583 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -134.478 Base-Backbone interact. energy: -1.081 local terms energy: -143.966589 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 10.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -506.621528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.621528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.478402 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.337 local terms energy: -127.910077 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -563.498588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925852 (E_RNA) where: Base-Base interactions energy: -422.713 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.003 local terms energy: -141.209725 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -46.481 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: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -453.755381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.755381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.680743 (E_RNA) where: Base-Base interactions energy: -345.897 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.528 local terms energy: -116.255362 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -447.352445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.352445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.931913 (E_RNA) where: Base-Base interactions energy: -329.475 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.149 local terms energy: -123.307798 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 5.579 (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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -399.168396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.168396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.430708 (E_RNA) where: Base-Base interactions energy: -307.744 where: short stacking energy: -107.755 Base-Backbone interact. energy: 0.532 local terms energy: -100.218814 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -617.312049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.312049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.757147 (E_RNA) where: Base-Base interactions energy: -452.499 where: short stacking energy: -174.226 Base-Backbone interact. energy: -0.196 local terms energy: -165.884466 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -554.443097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.468461 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.356 local terms energy: -139.973257 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -575.021431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787158 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.118 local terms energy: -152.879771 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -518.083985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.569175 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.011 local terms energy: -141.361576 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -500.208178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.208178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.393381 (E_RNA) where: Base-Base interactions energy: -377.345 where: short stacking energy: -137.996 Base-Backbone interact. energy: -0.300 local terms energy: -124.748675 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -34.925 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -579.812332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270472 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.569 local terms energy: -155.958774 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -47.323 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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -501.557612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.557612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.303336 (E_RNA) where: Base-Base interactions energy: -373.336 where: short stacking energy: -141.327 Base-Backbone interact. energy: -0.897 local terms energy: -135.070195 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 7.746 (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: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -443.575818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.575818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.916421 (E_RNA) where: Base-Base interactions energy: -319.887 where: short stacking energy: -121.857 Base-Backbone interact. energy: -0.414 local terms energy: -128.614823 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 5.341 (S_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: 17 Temperature: 1.300000 Total energy: -435.242402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.242402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.796362 (E_RNA) where: Base-Base interactions energy: -339.936 where: short stacking energy: -120.065 Base-Backbone interact. energy: 1.580 local terms energy: -103.440427 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -412.285547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.285547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.572050 (E_RNA) where: Base-Base interactions energy: -306.621 where: short stacking energy: -122.424 Base-Backbone interact. energy: -1.087 local terms energy: -112.863358 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 8.287 (S_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: 18 Temperature: 0.900000 Total energy: -611.383649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.383649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.510732 (E_RNA) where: Base-Base interactions energy: -449.034 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.043 local terms energy: -165.046940 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -556.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528341 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.410 local terms energy: -149.066577 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -566.946122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.946122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829692 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.188 local terms energy: -139.453234 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -41.976 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: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -514.300564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.300564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.312933 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -145.557 Base-Backbone interact. energy: -1.113 local terms energy: -124.050475 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 3.012 (S_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: -586.364230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478793 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.006 local terms energy: -147.566502 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -503.931959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.931959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.696301 (E_RNA) where: Base-Base interactions energy: -372.537 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.078 local terms energy: -137.081277 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -496.461070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.461070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.322282 (E_RNA) where: Base-Base interactions energy: -364.446 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.481 local terms energy: -134.395053 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 2.861 (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: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -446.741314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.741314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.882237 (E_RNA) where: Base-Base interactions energy: -323.608 where: short stacking energy: -123.655 Base-Backbone interact. energy: 0.123 local terms energy: -137.397792 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 14.141 (S_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: 18 Temperature: 1.300000 Total energy: -398.274514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.274514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.064545 (E_RNA) where: Base-Base interactions energy: -299.815 where: short stacking energy: -108.403 Base-Backbone interact. energy: 0.574 local terms energy: -106.823515 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 7.790 (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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -424.252624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.252624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.607877 (E_RNA) where: Base-Base interactions energy: -318.149 where: short stacking energy: -130.628 Base-Backbone interact. energy: -1.680 local terms energy: -117.778763 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 13.355 (S_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: 19 Temperature: 0.900000 Total energy: -616.381811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.381811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.507575 (E_RNA) where: Base-Base interactions energy: -453.857 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.001 local terms energy: -162.649663 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -558.842043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.266136 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.361 local terms energy: -140.256698 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -553.059240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091566 (E_RNA) where: Base-Base interactions energy: -409.971 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.888 local terms energy: -145.231844 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -41.840 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: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -606.349799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.349799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.715570 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.003 local terms energy: -165.809587 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -519.619984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.619984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.806281 (E_RNA) where: Base-Base interactions energy: -382.953 where: short stacking energy: -138.141 Base-Backbone interact. energy: -1.338 local terms energy: -144.515728 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 9.186 (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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -509.902252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.902252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.765412 (E_RNA) where: Base-Base interactions energy: -382.704 where: short stacking energy: -134.648 Base-Backbone interact. energy: 0.628 local terms energy: -128.689798 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -508.530567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.530567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.835951 (E_RNA) where: Base-Base interactions energy: -377.453 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.901 local terms energy: -134.482467 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -452.769723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.769723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.519011 (E_RNA) where: Base-Base interactions energy: -337.889 where: short stacking energy: -132.310 Base-Backbone interact. energy: 0.103 local terms energy: -131.733806 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 16.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -415.150906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.150906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.490139 (E_RNA) where: Base-Base interactions energy: -314.469 where: short stacking energy: -114.371 Base-Backbone interact. energy: 4.198 local terms energy: -115.218563 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -453.275357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.275357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.109344 (E_RNA) where: Base-Base interactions energy: -343.198 where: short stacking energy: -134.400 Base-Backbone interact. energy: -1.023 local terms energy: -112.887987 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -615.347070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.347070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.514564 (E_RNA) where: Base-Base interactions energy: -450.165 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.001 local terms energy: -165.349029 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.869 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -561.029022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.029022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394774 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -151.965 Base-Backbone interact. energy: 0.126 local terms energy: -145.160028 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -608.388109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.388109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.725375 (E_RNA) where: Base-Base interactions energy: -450.780 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.001 local terms energy: -157.944598 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -555.698211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.698211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619996 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.078 local terms energy: -143.014661 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -42.606 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: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -532.819573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.671059 (E_RNA) where: Base-Base interactions energy: -389.956 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.826 local terms energy: -143.888948 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -498.865397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.865397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.458031 (E_RNA) where: Base-Base interactions energy: -372.436 where: short stacking energy: -138.890 Base-Backbone interact. energy: -1.558 local terms energy: -133.463559 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -510.912961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.912961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.998662 (E_RNA) where: Base-Base interactions energy: -367.506 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.306 local terms energy: -147.186812 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -453.604424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.604424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.999530 (E_RNA) where: Base-Base interactions energy: -343.092 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.469 local terms energy: -124.438343 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 14.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -468.315550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.315550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.773249 (E_RNA) where: Base-Base interactions energy: -356.825 where: short stacking energy: -127.183 Base-Backbone interact. energy: 0.361 local terms energy: -115.308972 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -374.380303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.380303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.054178 (E_RNA) where: Base-Base interactions energy: -271.308 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.716 local terms energy: -117.030336 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 14.674 (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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -619.771705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.771705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.838963 (E_RNA) where: Base-Base interactions energy: -451.353 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.000 local terms energy: -168.485380 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -52.037 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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -608.068588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.068588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.278966 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.314 local terms energy: -161.440454 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.943 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -556.738268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.738268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312190 (E_RNA) where: Base-Base interactions energy: -414.105 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.544 local terms energy: -142.679395 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -546.039258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.039258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.290760 (E_RNA) where: Base-Base interactions energy: -399.618 where: short stacking energy: -145.008 Base-Backbone interact. energy: 0.183 local terms energy: -147.856116 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -550.230371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847019 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.011 local terms energy: -132.519366 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -42.050 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: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -532.466614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.466614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.086726 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -144.805 Base-Backbone interact. energy: -1.567 local terms energy: -143.623628 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -482.263794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.263794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.959038 (E_RNA) where: Base-Base interactions energy: -362.339 where: short stacking energy: -136.425 Base-Backbone interact. energy: -0.662 local terms energy: -127.958513 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -496.025170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.025170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.731402 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -141.379 Base-Backbone interact. energy: 0.611 local terms energy: -130.277051 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -430.244278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.244278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.850337 (E_RNA) where: Base-Base interactions energy: -315.926 where: short stacking energy: -119.333 Base-Backbone interact. energy: -1.137 local terms energy: -125.020458 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 11.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -380.946667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.946667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.868104 (E_RNA) where: Base-Base interactions energy: -270.347 where: short stacking energy: -102.830 Base-Backbone interact. energy: 0.778 local terms energy: -122.299642 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -619.946337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.946337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.173979 (E_RNA) where: Base-Base interactions energy: -451.470 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.001 local terms energy: -168.703177 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -609.602935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.602935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032052 (E_RNA) where: Base-Base interactions energy: -447.243 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.001 local terms energy: -162.788074 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -548.874423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.874423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601434 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.385 local terms energy: -136.056099 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -543.049242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.961867 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -135.055 Base-Backbone interact. energy: -1.194 local terms energy: -143.206255 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -539.969581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.969581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424067 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.679 local terms energy: -137.545152 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -528.108426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.108426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.240591 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.328 local terms energy: -132.522229 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -491.923195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.923195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.379448 (E_RNA) where: Base-Base interactions energy: -373.036 where: short stacking energy: -130.457 Base-Backbone interact. energy: 0.793 local terms energy: -126.136154 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 6.456 (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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -478.502014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.502014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.095895 (E_RNA) where: Base-Base interactions energy: -355.438 where: short stacking energy: -126.851 Base-Backbone interact. energy: -0.691 local terms energy: -132.966759 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 10.594 (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: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -416.911654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.911654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.163836 (E_RNA) where: Base-Base interactions energy: -315.457 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.977 local terms energy: -110.729466 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -367.253598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.253598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.912491 (E_RNA) where: Base-Base interactions energy: -272.254 where: short stacking energy: -101.038 Base-Backbone interact. energy: 0.698 local terms energy: -105.356451 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 9.659 (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: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -622.751463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.751463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.871949 (E_RNA) where: Base-Base interactions energy: -461.768 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.000 local terms energy: -161.103726 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -52.916 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: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -610.455364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.455364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.201801 (E_RNA) where: Base-Base interactions energy: -447.452 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.048 local terms energy: -163.701458 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -52.537 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -544.480674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.137855 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -144.246 Base-Backbone interact. energy: 0.340 local terms energy: -136.831730 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -547.822323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.688202 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -161.201 Base-Backbone interact. energy: 0.142 local terms energy: -147.375350 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -537.558758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.558758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.755953 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.956 local terms energy: -145.317404 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -513.408327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.408327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.286821 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.511 local terms energy: -150.022833 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 6.878 (S_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: 23 Temperature: 1.200000 Total energy: -482.899499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.899499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.485145 (E_RNA) where: Base-Base interactions energy: -365.057 where: short stacking energy: -135.756 Base-Backbone interact. energy: 5.300 local terms energy: -128.728295 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 5.586 (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: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -495.252761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.252761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.425468 (E_RNA) where: Base-Base interactions energy: -371.221 where: short stacking energy: -142.411 Base-Backbone interact. energy: 0.057 local terms energy: -135.261488 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -487.141550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.141550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.711337 (E_RNA) where: Base-Base interactions energy: -357.602 where: short stacking energy: -137.485 Base-Backbone interact. energy: -0.059 local terms energy: -133.050284 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 3.570 (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: 23 Temperature: 1.350000 Total energy: -391.020689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.020689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.492424 (E_RNA) where: Base-Base interactions energy: -284.602 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.527 local terms energy: -118.363491 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 12.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -626.525148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.525148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.888615 (E_RNA) where: Base-Base interactions energy: -456.926 where: short stacking energy: -177.763 Base-Backbone interact. energy: -0.289 local terms energy: -169.673910 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -627.273584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.273584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.337601 (E_RNA) where: Base-Base interactions energy: -459.958 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.001 local terms energy: -167.378638 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -555.471364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.263203 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.075 local terms energy: -147.095228 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -540.588543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.588543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.077775 (E_RNA) where: Base-Base interactions energy: -401.983 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.289 local terms energy: -138.805632 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -36.218 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -509.128381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.128381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.657837 (E_RNA) where: Base-Base interactions energy: -387.357 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.500 local terms energy: -129.800419 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 8.529 (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: 24 Temperature: 1.150000 Total energy: -522.571444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.571444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.575390 (E_RNA) where: Base-Base interactions energy: -397.895 where: short stacking energy: -142.745 Base-Backbone interact. energy: -0.826 local terms energy: -125.855044 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -510.591401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.591401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.397833 (E_RNA) where: Base-Base interactions energy: -373.253 where: short stacking energy: -139.375 Base-Backbone interact. energy: 0.215 local terms energy: -145.359856 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -475.529103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.529103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.207164 (E_RNA) where: Base-Base interactions energy: -358.613 where: short stacking energy: -133.498 Base-Backbone interact. energy: 0.974 local terms energy: -120.568505 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -32.935 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -522.194193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.194193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.008984 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.402 local terms energy: -127.900468 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -386.648438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.648438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.436486 (E_RNA) where: Base-Base interactions energy: -287.210 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.132 local terms energy: -112.094556 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 12.788 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -617.730649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.730649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.158309 (E_RNA) where: Base-Base interactions energy: -451.907 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.000 local terms energy: -166.251263 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -615.341045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.341045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.435713 (E_RNA) where: Base-Base interactions energy: -448.208 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.001 local terms energy: -167.226682 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -52.201 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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -561.793304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635164 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.027 local terms energy: -138.208817 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -549.854711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.280890 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.222 local terms energy: -131.757190 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -38.783 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -518.039892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.039892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.289737 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.770 local terms energy: -135.399434 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -38.601 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: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -498.678139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.678139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772709 (E_RNA) where: Base-Base interactions energy: -369.157 where: short stacking energy: -134.806 Base-Backbone interact. energy: 0.229 local terms energy: -139.844342 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 10.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -512.808897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.808897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.543168 (E_RNA) where: Base-Base interactions energy: -387.030 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.495 local terms energy: -126.017967 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -36.772 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: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -551.361894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.361894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112806 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.001 local terms energy: -143.849087 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -45.883 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: 25 Temperature: 1.300000 Total energy: -479.277255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.277255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.531169 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -131.342 Base-Backbone interact. energy: 0.049 local terms energy: -119.930810 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -404.023298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.023298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.746735 (E_RNA) where: Base-Base interactions energy: -299.769 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.029 local terms energy: -113.948713 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 9.723 (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: 26 Temperature: 0.900000 Total energy: -618.049329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.049329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.397959 (E_RNA) where: Base-Base interactions energy: -457.194 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.001 local terms energy: -161.203629 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -611.923077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.923077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.309926 (E_RNA) where: Base-Base interactions energy: -450.056 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.001 local terms energy: -162.253102 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -50.404 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: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -563.572139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.572139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.071560 (E_RNA) where: Base-Base interactions energy: -412.850 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.157 local terms energy: -151.065273 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -552.725831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.725831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.360319 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -151.114 Base-Backbone interact. energy: 0.374 local terms energy: -147.543926 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -39.622 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -521.925104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.925104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.124143 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -144.485 Base-Backbone interact. energy: 1.892 local terms energy: -140.406854 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 5.199 (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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -524.254812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.254812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.228233 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.904 local terms energy: -136.191080 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -556.592816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.592816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828778 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.001 local terms energy: -147.416756 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -46.361 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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -512.745639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.745639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.493259 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -137.610 Base-Backbone interact. energy: -0.615 local terms energy: -131.476902 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -473.366022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.366022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.745486 (E_RNA) where: Base-Base interactions energy: -358.233 where: short stacking energy: -131.560 Base-Backbone interact. energy: -1.578 local terms energy: -116.935204 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 3.379 (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: 26 Temperature: 1.350000 Total energy: -388.711330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.711330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.913089 (E_RNA) where: Base-Base interactions energy: -280.074 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.078 local terms energy: -113.761258 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 5.202 (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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -622.079670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.079670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.437674 (E_RNA) where: Base-Base interactions energy: -457.696 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.213 local terms energy: -164.529212 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -51.673 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -609.719108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.719108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.939278 (E_RNA) where: Base-Base interactions energy: -452.622 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.003 local terms energy: -157.315022 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -558.041693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.041693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.625751 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.205 local terms energy: -141.222208 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -558.552902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.056459 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -154.550 Base-Backbone interact. energy: 1.312 local terms energy: -143.543641 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 5.504 (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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -536.341574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.341574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.124124 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.582 local terms energy: -135.610223 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -574.957476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.957476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115530 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.280 local terms energy: -145.600759 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -502.707139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.707139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.995485 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.720 local terms energy: -134.475774 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -499.106534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.106534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.249186 (E_RNA) where: Base-Base interactions energy: -383.993 where: short stacking energy: -136.618 Base-Backbone interact. energy: -0.582 local terms energy: -116.674378 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -480.073945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.073945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.097232 (E_RNA) where: Base-Base interactions energy: -355.409 where: short stacking energy: -142.188 Base-Backbone interact. energy: -0.091 local terms energy: -131.597602 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 7.023 (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: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -375.997523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.997523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.674835 (E_RNA) where: Base-Base interactions energy: -285.436 where: short stacking energy: -105.058 Base-Backbone interact. energy: 1.687 local terms energy: -99.925407 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 7.677 (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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -618.248649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.248649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.423793 (E_RNA) where: Base-Base interactions energy: -451.355 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.000 local terms energy: -167.068401 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -51.642 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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -612.073186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.073186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.172047 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.001 local terms energy: -166.638480 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -48.468 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -570.480559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.480559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778765 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -154.430 Base-Backbone interact. energy: 0.035 local terms energy: -148.089248 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -41.578 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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -560.564392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.564392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.599898 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.035 local terms energy: -138.729693 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -42.240 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -577.707983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.895190 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.003 local terms energy: -144.244753 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -48.331 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -514.007114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.007114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807556 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.623 local terms energy: -131.196042 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -506.234485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.234485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.284814 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.307 local terms energy: -145.254920 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 9.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -474.873298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.873298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.577894 (E_RNA) where: Base-Base interactions energy: -358.822 where: short stacking energy: -126.749 Base-Backbone interact. energy: 2.251 local terms energy: -120.006471 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -482.542178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.542178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.541362 (E_RNA) where: Base-Base interactions energy: -358.564 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.142 local terms energy: -127.835638 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -382.302424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.302424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.798980 (E_RNA) where: Base-Base interactions energy: -290.582 where: short stacking energy: -101.876 Base-Backbone interact. energy: -1.133 local terms energy: -101.083895 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 10.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -621.883282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.883282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.121422 (E_RNA) where: Base-Base interactions energy: -450.809 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.000 local terms energy: -171.312432 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -49.066 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: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -604.192099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.192099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335133 (E_RNA) where: Base-Base interactions energy: -452.495 where: short stacking energy: -176.836 Base-Backbone interact. energy: -0.280 local terms energy: -151.559993 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -51.409 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: 29 Temperature: 1.000000 Total energy: -564.482770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.482770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927977 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -151.784 Base-Backbone interact. energy: 0.500 local terms energy: -144.253669 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -609.841847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.841847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.453449 (E_RNA) where: Base-Base interactions energy: -452.679 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.041 local terms energy: -157.733772 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.891 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -545.863830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.863830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.223574 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.085 local terms energy: -143.110008 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -524.523955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.523955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.126766 (E_RNA) where: Base-Base interactions energy: -383.315 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.525 local terms energy: -143.286655 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -501.273628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.273628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.213025 (E_RNA) where: Base-Base interactions energy: -363.843 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.706 local terms energy: -144.663255 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -493.898517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.898517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.303316 (E_RNA) where: Base-Base interactions energy: -363.120 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.176 local terms energy: -133.575388 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -477.210073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.210073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.573768 (E_RNA) where: Base-Base interactions energy: -359.233 where: short stacking energy: -129.301 Base-Backbone interact. energy: -1.215 local terms energy: -122.126401 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -31.560 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: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -413.052119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.052119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.758251 (E_RNA) where: Base-Base interactions energy: -310.216 where: short stacking energy: -117.935 Base-Backbone interact. energy: 0.258 local terms energy: -116.800680 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 13.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -620.061398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.061398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.218472 (E_RNA) where: Base-Base interactions energy: -449.883 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -170.334574 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.692 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: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -604.865690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.904635 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.574 local terms energy: -163.443189 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -604.446174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.446174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.569755 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.000 local terms energy: -164.265985 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.895 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -552.360139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.580026 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.077 local terms energy: -140.012615 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -521.100337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.100337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.496149 (E_RNA) where: Base-Base interactions energy: -382.166 where: short stacking energy: -145.604 Base-Backbone interact. energy: -1.065 local terms energy: -141.265610 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -40.847 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: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -525.954842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.954842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.335848 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -148.536 Base-Backbone interact. energy: 1.504 local terms energy: -136.655847 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -40.597 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: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -497.191143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.191143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.089391 (E_RNA) where: Base-Base interactions energy: -361.128 where: short stacking energy: -131.415 Base-Backbone interact. energy: -0.585 local terms energy: -138.820237 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -502.405026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.405026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.268612 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.854 local terms energy: -140.926030 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 7.864 (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: 30 Temperature: 1.300000 Total energy: -450.715146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.715146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.583158 (E_RNA) where: Base-Base interactions energy: -350.578 where: short stacking energy: -132.444 Base-Backbone interact. energy: 1.692 local terms energy: -105.697949 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -419.827980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.827980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.129434 (E_RNA) where: Base-Base interactions energy: -313.601 where: short stacking energy: -105.736 Base-Backbone interact. energy: 6.275 local terms energy: -116.802582 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 4.301 (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: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -619.989784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.989784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.238508 (E_RNA) where: Base-Base interactions energy: -449.282 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.125 local terms energy: -170.831881 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -604.146573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.146573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.434441 (E_RNA) where: Base-Base interactions energy: -449.679 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.042 local terms energy: -154.714013 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -600.083577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.083577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379668 (E_RNA) where: Base-Base interactions energy: -451.365 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.041 local terms energy: -148.973976 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -48.807 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: 31 Temperature: 1.050000 Total energy: -557.727434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.314398 (E_RNA) where: Base-Base interactions energy: -415.424 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.882 local terms energy: -142.008249 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -41.511 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -526.291976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.291976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.810523 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.478 local terms energy: -125.989393 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -528.266062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995510 (E_RNA) where: Base-Base interactions energy: -397.431 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.180 local terms energy: -136.384604 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -509.122478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.122478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.273506 (E_RNA) where: Base-Base interactions energy: -372.117 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.792 local terms energy: -138.453148 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -483.481884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.481884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.391695 (E_RNA) where: Base-Base interactions energy: -357.908 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.302 local terms energy: -133.181032 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 7.910 (S_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: -473.591460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.591460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.277732 (E_RNA) where: Base-Base interactions energy: -362.958 where: short stacking energy: -126.849 Base-Backbone interact. energy: 4.447 local terms energy: -117.766408 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -420.274639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.274639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.110827 (E_RNA) where: Base-Base interactions energy: -310.226 where: short stacking energy: -115.375 Base-Backbone interact. energy: -1.173 local terms energy: -118.712536 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -616.052823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.052823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.149153 (E_RNA) where: Base-Base interactions energy: -448.542 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.000 local terms energy: -167.606780 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -608.611255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.611255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.799929 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.239 local terms energy: -163.800500 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -47.801 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: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -607.853780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.853780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151002 (E_RNA) where: Base-Base interactions energy: -448.843 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.000 local terms energy: -159.307264 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -556.187183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.187183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.333366 (E_RNA) where: Base-Base interactions energy: -410.265 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.140 local terms energy: -146.928933 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -537.658431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.658431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221524 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -155.039 Base-Backbone interact. energy: 0.505 local terms energy: -134.017648 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -43.766 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -529.137726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.137726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.826787 (E_RNA) where: Base-Base interactions energy: -382.648 where: short stacking energy: -145.080 Base-Backbone interact. energy: 0.947 local terms energy: -152.125516 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -528.707808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.941213 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.300 local terms energy: -126.221287 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -493.404422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.404422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.142422 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.349 local terms energy: -135.961362 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 11.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -429.096369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.096369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.246709 (E_RNA) where: Base-Base interactions energy: -314.756 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.949 local terms energy: -122.542186 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 9.150 (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: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -462.152864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.152864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.959560 (E_RNA) where: Base-Base interactions energy: -336.867 where: short stacking energy: -127.124 Base-Backbone interact. energy: 1.791 local terms energy: -129.883635 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -608.647960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.647960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.861840 (E_RNA) where: Base-Base interactions energy: -448.003 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.239 local terms energy: -160.618945 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.147 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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -615.350228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.350228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.463443 (E_RNA) where: Base-Base interactions energy: -450.559 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.160 local terms energy: -164.743683 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -599.363913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.363913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457726 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.000 local terms energy: -151.474936 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -50.239 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -545.530434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.530434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.074462 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.422 local terms energy: -136.147713 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -37.418 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -545.853813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.853813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.261558 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -150.939 Base-Backbone interact. energy: 2.813 local terms energy: -142.966930 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -42.435 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: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -529.551591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.551591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.739963 (E_RNA) where: Base-Base interactions energy: -384.178 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.678 local terms energy: -150.884531 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -521.860216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.860216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.112382 (E_RNA) where: Base-Base interactions energy: -392.253 where: short stacking energy: -144.289 Base-Backbone interact. energy: -1.161 local terms energy: -131.699346 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -478.998096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.998096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.007167 (E_RNA) where: Base-Base interactions energy: -363.349 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.470 local terms energy: -118.187474 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -400.139431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.139431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.806898 (E_RNA) where: Base-Base interactions energy: -290.963 where: short stacking energy: -117.529 Base-Backbone interact. energy: 2.960 local terms energy: -123.803678 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 11.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -450.610086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.610086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.235997 (E_RNA) where: Base-Base interactions energy: -332.955 where: short stacking energy: -114.437 Base-Backbone interact. energy: 0.844 local terms energy: -123.124939 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 4.626 (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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -615.320033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.320033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.463603 (E_RNA) where: Base-Base interactions energy: -454.513 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.002 local terms energy: -160.948542 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.105 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -610.252103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.252103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.415598 (E_RNA) where: Base-Base interactions energy: -450.485 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.002 local terms energy: -159.928725 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.435 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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -607.514659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.716212 (E_RNA) where: Base-Base interactions energy: -446.215 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.042 local terms energy: -161.459615 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -51.708 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -551.357236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878348 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -148.237 Base-Backbone interact. energy: 0.538 local terms energy: -136.806662 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -42.963 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -539.568423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.568423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333411 (E_RNA) where: Base-Base interactions energy: -400.689 where: short stacking energy: -145.026 Base-Backbone interact. energy: 3.294 local terms energy: -142.937676 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -35.206 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -514.746493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.746493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965127 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.073 local terms energy: -143.815960 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 3.219 (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: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -510.870966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.870966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.653255 (E_RNA) where: Base-Base interactions energy: -385.111 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.475 local terms energy: -139.067266 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -492.744944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.744944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.628869 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.723 Base-Backbone interact. energy: -0.563 local terms energy: -122.769438 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -453.071816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.071816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.937429 (E_RNA) where: Base-Base interactions energy: -340.333 where: short stacking energy: -126.825 Base-Backbone interact. energy: 0.066 local terms energy: -117.669743 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 4.866 (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: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -415.498053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.498053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.720135 (E_RNA) where: Base-Base interactions energy: -327.103 where: short stacking energy: -111.487 Base-Backbone interact. energy: -0.725 local terms energy: -100.892235 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 13.222 (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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -615.243478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.243478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.302320 (E_RNA) where: Base-Base interactions energy: -450.525 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.001 local terms energy: -164.776119 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.934 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -608.861304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.861304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.317779 (E_RNA) where: Base-Base interactions energy: -446.329 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.003 local terms energy: -162.985881 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -600.494074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.615767 (E_RNA) where: Base-Base interactions energy: -450.256 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.000 local terms energy: -150.359816 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -540.999925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.999925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.414095 (E_RNA) where: Base-Base interactions energy: -390.588 where: short stacking energy: -143.264 Base-Backbone interact. energy: -0.764 local terms energy: -152.062355 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -536.719188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.719188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.624030 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -143.086 Base-Backbone interact. energy: 0.334 local terms energy: -145.904645 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -518.864839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.864839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.738945 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.538 local terms energy: -135.387601 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 4.874 (S_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: 35 Temperature: 1.200000 Total energy: -496.845098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.845098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467890 (E_RNA) where: Base-Base interactions energy: -372.483 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.376 local terms energy: -132.939322 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -456.800394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.800394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.052510 (E_RNA) where: Base-Base interactions energy: -345.881 where: short stacking energy: -122.304 Base-Backbone interact. energy: -0.158 local terms energy: -116.012583 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -470.971873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.971873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.939895 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -136.256 Base-Backbone interact. energy: -1.052 local terms energy: -122.796829 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -397.385135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.385135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.121498 (E_RNA) where: Base-Base interactions energy: -305.765 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.615 local terms energy: -99.741292 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -613.342792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.342792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.389712 (E_RNA) where: Base-Base interactions energy: -450.397 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.000 local terms energy: -162.992966 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.264 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: 36 Temperature: 0.950000 Total energy: -603.443935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.443935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600654 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.000 local terms energy: -163.920059 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -597.573399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770525 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.614 local terms energy: -156.122690 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -545.787598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.787598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203855 (E_RNA) where: Base-Base interactions energy: -400.744 where: short stacking energy: -144.505 Base-Backbone interact. energy: -0.265 local terms energy: -148.194721 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 3.416 (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: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -537.533019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.533019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.184184 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -142.311 Base-Backbone interact. energy: -1.133 local terms energy: -142.229589 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -514.403339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.403339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.207129 (E_RNA) where: Base-Base interactions energy: -380.715 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.171 local terms energy: -136.321393 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -456.466166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.466166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.853858 (E_RNA) where: Base-Base interactions energy: -338.964 where: short stacking energy: -124.819 Base-Backbone interact. energy: 2.712 local terms energy: -123.601855 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -498.238778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.238778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.158880 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.758 local terms energy: -138.962939 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -471.695735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.695735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.592661 (E_RNA) where: Base-Base interactions energy: -343.800 where: short stacking energy: -127.819 Base-Backbone interact. energy: -1.646 local terms energy: -132.146496 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 5.897 (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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -409.028979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.028979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.213151 (E_RNA) where: Base-Base interactions energy: -309.938 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.041 local terms energy: -115.234957 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 16.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -615.393761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.393761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.576725 (E_RNA) where: Base-Base interactions energy: -451.866 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.280 local terms energy: -163.430770 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -52.151 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: 37 Temperature: 0.950000 Total energy: -608.779448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.779448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.131447 (E_RNA) where: Base-Base interactions energy: -446.565 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.001 local terms energy: -162.565649 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.251 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -606.588909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.588909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792439 (E_RNA) where: Base-Base interactions energy: -445.887 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.213 local terms energy: -160.691994 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.846 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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -553.158904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.158904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.555196 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.071 local terms energy: -139.488822 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -527.964607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.964607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.263605 (E_RNA) where: Base-Base interactions energy: -392.987 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.200 local terms energy: -137.076350 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -533.389779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.389779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.492388 (E_RNA) where: Base-Base interactions energy: -397.382 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.554 local terms energy: -140.555750 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -451.482239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.482239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.397677 (E_RNA) where: Base-Base interactions energy: -326.017 where: short stacking energy: -108.377 Base-Backbone interact. energy: 0.969 local terms energy: -132.350267 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -475.833362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.833362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.421718 (E_RNA) where: Base-Base interactions energy: -356.605 where: short stacking energy: -133.320 Base-Backbone interact. energy: -1.340 local terms energy: -127.720137 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -480.301082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.301082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.384084 (E_RNA) where: Base-Base interactions energy: -355.285 where: short stacking energy: -136.428 Base-Backbone interact. energy: 0.053 local terms energy: -132.152203 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -413.432687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.432687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.734907 (E_RNA) where: Base-Base interactions energy: -319.228 where: short stacking energy: -113.387 Base-Backbone interact. energy: -1.061 local terms energy: -105.445562 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 12.302 (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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -620.535027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.535027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.656196 (E_RNA) where: Base-Base interactions energy: -447.661 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.786 local terms energy: -172.208818 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -610.418737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.418737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.820285 (E_RNA) where: Base-Base interactions energy: -447.688 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.589 local terms energy: -162.543529 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.148 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -605.064800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.177682 (E_RNA) where: Base-Base interactions energy: -447.119 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.279 local terms energy: -157.779677 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -567.237363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.237363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.978931 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.395 local terms energy: -147.288518 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -40.330 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -524.963107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.963107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.867186 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -143.863 Base-Backbone interact. energy: 1.237 local terms energy: -134.150238 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 3.904 (S_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: 38 Temperature: 1.150000 Total energy: -521.999339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.999339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.778450 (E_RNA) where: Base-Base interactions energy: -374.170 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.037 local terms energy: -153.571030 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 5.779 (S_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: 38 Temperature: 1.200000 Total energy: -482.926267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.926267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.692072 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -127.772 Base-Backbone interact. energy: -1.170 local terms energy: -125.524950 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -438.613845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.613845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.955564 (E_RNA) where: Base-Base interactions energy: -352.492 where: short stacking energy: -120.564 Base-Backbone interact. energy: -0.376 local terms energy: -88.087267 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -480.729511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.729511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.940397 (E_RNA) where: Base-Base interactions energy: -358.523 where: short stacking energy: -134.309 Base-Backbone interact. energy: 0.584 local terms energy: -131.001532 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -414.200452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.200452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.173545 (E_RNA) where: Base-Base interactions energy: -318.203 where: short stacking energy: -117.821 Base-Backbone interact. energy: 1.103 local terms energy: -113.074140 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 15.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -618.178534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.178534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.352654 (E_RNA) where: Base-Base interactions energy: -453.338 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.239 local terms energy: -164.775894 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.717 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: 39 Temperature: 0.950000 Total energy: -613.094082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.094082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.298958 (E_RNA) where: Base-Base interactions energy: -454.746 where: short stacking energy: -174.450 Base-Backbone interact. energy: -0.287 local terms energy: -158.265306 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.671 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: 39 Temperature: 1.000000 Total energy: -611.505985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.505985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.712423 (E_RNA) where: Base-Base interactions energy: -452.439 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.003 local terms energy: -159.270390 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -50.047 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: 39 Temperature: 1.050000 Total energy: -553.595928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.595928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.492519 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -152.603 Base-Backbone interact. energy: 5.024 local terms energy: -147.660412 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -39.899 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -538.565900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.565900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.430931 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.795 local terms energy: -149.228588 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -493.889549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.603151 (E_RNA) where: Base-Base interactions energy: -363.405 where: short stacking energy: -138.203 Base-Backbone interact. energy: 0.916 local terms energy: -143.113258 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 11.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -513.205476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.205476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.328587 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.386 local terms energy: -127.804222 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -35.023 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -500.365790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.365790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.285434 (E_RNA) where: Base-Base interactions energy: -373.933 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.067 local terms energy: -132.285281 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -435.045945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.045945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.388012 (E_RNA) where: Base-Base interactions energy: -336.162 where: short stacking energy: -123.337 Base-Backbone interact. energy: 0.691 local terms energy: -105.916870 where: bonds (distance) C4'-P energy: -7.872 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -408.565545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.565545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.865856 (E_RNA) where: Base-Base interactions energy: -319.598 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.966 local terms energy: -104.301459 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 16.300 (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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -619.968767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.968767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.397634 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.000 local terms energy: -168.832142 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -50.422 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: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -608.531055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.531055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569506 (E_RNA) where: Base-Base interactions energy: -451.171 where: short stacking energy: -171.387 Base-Backbone interact. energy: 1.955 local terms energy: -159.352901 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -610.409697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.737948 (E_RNA) where: Base-Base interactions energy: -449.835 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.211 local terms energy: -160.692161 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -583.955521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.247882 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -160.080 Base-Backbone interact. energy: 1.667 local terms energy: -141.526564 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -539.388517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.388517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.932830 (E_RNA) where: Base-Base interactions energy: -393.235 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.858 local terms energy: -148.839183 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -493.064725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.064725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.888409 (E_RNA) where: Base-Base interactions energy: -364.802 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.206 local terms energy: -136.880435 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -516.601150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.601150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266831 (E_RNA) where: Base-Base interactions energy: -385.897 where: short stacking energy: -138.013 Base-Backbone interact. energy: 0.281 local terms energy: -132.650474 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -505.084369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.084369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.239027 (E_RNA) where: Base-Base interactions energy: -387.674 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.069 local terms energy: -122.496070 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 5.155 (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: 40 Temperature: 1.300000 Total energy: -439.817871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.817871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.136305 (E_RNA) where: Base-Base interactions energy: -334.888 where: short stacking energy: -118.160 Base-Backbone interact. energy: 2.047 local terms energy: -117.294809 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 10.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -413.330932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.330932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.289497 (E_RNA) where: Base-Base interactions energy: -322.093 where: short stacking energy: -123.035 Base-Backbone interact. energy: 0.174 local terms energy: -98.370792 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -619.188154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.188154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.529910 (E_RNA) where: Base-Base interactions energy: -453.733 where: short stacking energy: -176.455 Base-Backbone interact. energy: -0.001 local terms energy: -165.795675 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -616.588826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.588826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.945160 (E_RNA) where: Base-Base interactions energy: -451.891 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.002 local terms energy: -165.052887 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -605.480976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.480976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.788911 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.488 local terms energy: -161.504618 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.904 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: 41 Temperature: 1.050000 Total energy: -568.612579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.264290 (E_RNA) where: Base-Base interactions energy: -409.665 where: short stacking energy: -148.886 Base-Backbone interact. energy: 1.075 local terms energy: -160.674993 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -40.384 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: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -523.665929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.665929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643692 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.849 local terms energy: -138.150480 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 5.978 (S_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: 41 Temperature: 1.150000 Total energy: -531.973031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.973031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.830469 (E_RNA) where: Base-Base interactions energy: -406.742 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.176 local terms energy: -125.912843 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -485.839344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.839344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.178154 (E_RNA) where: Base-Base interactions energy: -360.806 where: short stacking energy: -140.693 Base-Backbone interact. energy: -0.394 local terms energy: -135.978235 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 11.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -489.566016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.566016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.046599 (E_RNA) where: Base-Base interactions energy: -368.118 where: short stacking energy: -137.051 Base-Backbone interact. energy: 0.444 local terms energy: -124.372824 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -457.509285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.509285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.826551 (E_RNA) where: Base-Base interactions energy: -336.402 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.318 local terms energy: -129.107135 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -427.186844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.186844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.548576 (E_RNA) where: Base-Base interactions energy: -328.665 where: short stacking energy: -119.190 Base-Backbone interact. energy: -0.275 local terms energy: -103.608439 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 5.362 (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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -616.680447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.680447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.795356 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.014 local terms energy: -163.653147 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -617.031967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.031967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.215874 (E_RNA) where: Base-Base interactions energy: -448.241 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.321 local terms energy: -168.654281 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -48.439 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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -608.331368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.406606 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.000 local terms energy: -170.106207 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -49.733 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -578.660568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.199711 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.455 local terms energy: -151.208814 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -36.407 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -543.822273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.822273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.839077 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.303 local terms energy: -137.937833 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -41.395 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -534.013395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.013395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.904160 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -143.285 Base-Backbone interact. energy: -0.212 local terms energy: -140.889290 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -515.808882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.808882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.127174 (E_RNA) where: Base-Base interactions energy: -383.972 where: short stacking energy: -135.698 Base-Backbone interact. energy: 1.154 local terms energy: -136.309855 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 3.318 (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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -473.949402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.949402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.043219 (E_RNA) where: Base-Base interactions energy: -356.032 where: short stacking energy: -135.353 Base-Backbone interact. energy: -0.605 local terms energy: -128.472161 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -441.489209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.489209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.403783 (E_RNA) where: Base-Base interactions energy: -335.083 where: short stacking energy: -124.100 Base-Backbone interact. energy: -1.468 local terms energy: -114.852942 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 9.915 (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: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -424.776951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.776951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.977542 (E_RNA) where: Base-Base interactions energy: -325.260 where: short stacking energy: -108.230 Base-Backbone interact. energy: 3.156 local terms energy: -104.872912 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -24.654 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -607.415053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.415053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.634726 (E_RNA) where: Base-Base interactions energy: -445.767 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.000 local terms energy: -161.867338 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -612.443383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.443383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.547393 (E_RNA) where: Base-Base interactions energy: -447.557 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.001 local terms energy: -164.989246 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -613.566113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.566113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.598307 (E_RNA) where: Base-Base interactions energy: -450.165 where: short stacking energy: -175.269 Base-Backbone interact. energy: -0.240 local terms energy: -163.193241 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -578.579136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.579136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.264608 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -161.430 Base-Backbone interact. energy: 0.835 local terms energy: -142.696432 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -552.415814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.415814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.255536 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.033 local terms energy: -141.187092 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -517.698040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.698040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.555166 (E_RNA) where: Base-Base interactions energy: -386.786 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.393 local terms energy: -134.376020 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -510.476938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.292286 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -140.771 Base-Backbone interact. energy: -1.755 local terms energy: -139.411327 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -468.827609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.827609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.643192 (E_RNA) where: Base-Base interactions energy: -358.133 where: short stacking energy: -117.976 Base-Backbone interact. energy: -0.323 local terms energy: -116.187907 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 5.816 (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: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -442.460764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.460764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.491970 (E_RNA) where: Base-Base interactions energy: -336.537 where: short stacking energy: -120.044 Base-Backbone interact. energy: 1.197 local terms energy: -118.152480 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -423.791142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.791142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.113806 (E_RNA) where: Base-Base interactions energy: -320.369 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.591 local terms energy: -106.153267 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 3.323 (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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -608.245393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.245393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.353082 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.001 local terms energy: -163.848079 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -614.868913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.868913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.984945 (E_RNA) where: Base-Base interactions energy: -453.529 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.042 local terms energy: -161.413873 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -604.004290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.397420 (E_RNA) where: Base-Base interactions energy: -437.571 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.001 local terms energy: -166.825654 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -571.001070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.001070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.555121 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -149.111 Base-Backbone interact. energy: -2.143 local terms energy: -145.871176 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -546.074171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.074171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650207 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -146.612 Base-Backbone interact. energy: 1.417 local terms energy: -138.132483 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -525.275448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.275448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.722825 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -144.649 Base-Backbone interact. energy: -0.247 local terms energy: -145.753246 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 5.447 (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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -518.500053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.500053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.920849 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -139.670 Base-Backbone interact. energy: 1.127 local terms energy: -134.562070 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -471.703661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.703661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.704233 (E_RNA) where: Base-Base interactions energy: -367.882 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.168 local terms energy: -115.654437 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -456.012325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.012325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.803173 (E_RNA) where: Base-Base interactions energy: -341.934 where: short stacking energy: -124.916 Base-Backbone interact. energy: 1.671 local terms energy: -120.540595 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -419.128133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.128133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.350904 (E_RNA) where: Base-Base interactions energy: -313.946 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.809 local terms energy: -108.595332 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 4.223 (S_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: 45 Temperature: 0.900000 Total energy: -612.377209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.377209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.488813 (E_RNA) where: Base-Base interactions energy: -452.961 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.004 local terms energy: -159.523481 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.588 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -615.259272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.259272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.399149 (E_RNA) where: Base-Base interactions energy: -455.207 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.001 local terms energy: -160.190888 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -52.068 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -603.091654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317061 (E_RNA) where: Base-Base interactions energy: -449.185 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.001 local terms energy: -154.130875 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -48.813 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -585.439667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.439667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891736 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -152.370 Base-Backbone interact. energy: -2.371 local terms energy: -151.855467 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -40.776 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: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -543.574485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.768537 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -147.752 Base-Backbone interact. energy: 1.632 local terms energy: -142.471482 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -41.330 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -521.720779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.557118 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -141.994 Base-Backbone interact. energy: 0.135 local terms energy: -126.917834 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -518.948375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.259470 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -148.668 Base-Backbone interact. energy: -0.493 local terms energy: -132.763663 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 5.311 (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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -459.339829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.339829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.107315 (E_RNA) where: Base-Base interactions energy: -348.409 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.711 local terms energy: -117.987602 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -466.063791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.063791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.381980 (E_RNA) where: Base-Base interactions energy: -361.245 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.774 local terms energy: -121.362645 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 17.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -397.642922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.642922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.818003 (E_RNA) where: Base-Base interactions energy: -296.558 where: short stacking energy: -103.876 Base-Backbone interact. energy: 0.511 local terms energy: -107.771012 where: bonds (distance) C4'-P energy: -8.374 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -612.627687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.627687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.703988 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.000 local terms energy: -169.072992 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -607.526662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.526662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.805851 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.651 local terms energy: -163.328181 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -605.434770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.562833 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.004 local terms energy: -157.107367 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -48.035 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -565.843730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.843730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075004 (E_RNA) where: Base-Base interactions energy: -426.803 where: short stacking energy: -153.764 Base-Backbone interact. energy: 0.451 local terms energy: -139.723655 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -538.976047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.976047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.534178 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.228 local terms energy: -133.908237 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -526.559313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.559313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770965 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.007 local terms energy: -133.179477 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -521.072490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.072490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.530878 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.238 local terms energy: -130.102588 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -519.302396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.302396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.739043 (E_RNA) where: Base-Base interactions energy: -386.805 where: short stacking energy: -140.520 Base-Backbone interact. energy: -1.058 local terms energy: -135.876015 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -40.244 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: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -464.254209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.254209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.061406 (E_RNA) where: Base-Base interactions energy: -347.755 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.216 local terms energy: -123.127335 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -405.460047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.460047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.904432 (E_RNA) where: Base-Base interactions energy: -303.800 where: short stacking energy: -108.093 Base-Backbone interact. energy: 5.160 local terms energy: -114.265367 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -613.450077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.450077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.571852 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.001 local terms energy: -169.645809 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -602.951141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.951141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335554 (E_RNA) where: Base-Base interactions energy: -444.930 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.001 local terms energy: -158.598392 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -608.834183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.946675 (E_RNA) where: Base-Base interactions energy: -450.971 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.001 local terms energy: -157.974731 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -52.258 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -556.957190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.957190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236213 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.129 local terms energy: -141.027030 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -569.806879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.484157 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -153.976 Base-Backbone interact. energy: 0.731 local terms energy: -148.089521 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -41.605 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -534.172216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.172216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197865 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.180 local terms energy: -134.744034 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -530.348345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.162877 (E_RNA) where: Base-Base interactions energy: -399.221 where: short stacking energy: -137.823 Base-Backbone interact. energy: 0.770 local terms energy: -132.712213 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -513.040091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.040091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.295593 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -138.460 Base-Backbone interact. energy: -0.609 local terms energy: -142.760505 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -466.407537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.407537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.324388 (E_RNA) where: Base-Base interactions energy: -349.495 where: short stacking energy: -123.556 Base-Backbone interact. energy: -1.420 local terms energy: -119.071038 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -400.151319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.151319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.690841 (E_RNA) where: Base-Base interactions energy: -299.653 where: short stacking energy: -109.502 Base-Backbone interact. energy: 1.508 local terms energy: -110.545855 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 8.540 (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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -616.812102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.812102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.177686 (E_RNA) where: Base-Base interactions energy: -451.172 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.001 local terms energy: -166.004881 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -616.501019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.501019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.573050 (E_RNA) where: Base-Base interactions energy: -454.711 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.000 local terms energy: -162.213961 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -608.156579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355974 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.991060 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.446 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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -558.895440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.895440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.515595 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.019 local terms energy: -143.996102 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -536.273878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.273878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.893588 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -141.605 Base-Backbone interact. energy: 1.689 local terms energy: -144.021309 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -554.991306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465747 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -152.467 Base-Backbone interact. energy: 0.052 local terms energy: -139.052981 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -39.572 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -529.380749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.380749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.446156 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.648 local terms energy: -140.496341 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -44.374 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: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -517.519318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.519318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.917684 (E_RNA) where: Base-Base interactions energy: -381.830 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.686 local terms energy: -136.401710 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -36.558 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: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -473.809121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.809121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.435518 (E_RNA) where: Base-Base interactions energy: -354.321 where: short stacking energy: -134.376 Base-Backbone interact. energy: -0.511 local terms energy: -129.728954 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -386.760564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.952107 (E_RNA) where: Base-Base interactions energy: -298.137 where: short stacking energy: -101.719 Base-Backbone interact. energy: 0.838 local terms energy: -98.653540 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -621.988403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.988403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.145641 (E_RNA) where: Base-Base interactions energy: -456.389 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.156 local terms energy: -165.600080 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -48.667 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -611.093785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.093785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.230285 (E_RNA) where: Base-Base interactions energy: -450.726 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.003 local terms energy: -160.501020 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -598.044919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.044919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.616621 (E_RNA) where: Base-Base interactions energy: -442.565 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.001 local terms energy: -156.050364 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.393 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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -556.913562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511302 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.026 local terms energy: -142.961152 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -524.689765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.689765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.097453 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -142.874 Base-Backbone interact. energy: -1.551 local terms energy: -135.578717 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 3.408 (S_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: 49 Temperature: 1.150000 Total energy: -549.730900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.730900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.700809 (E_RNA) where: Base-Base interactions energy: -412.714 where: short stacking energy: -157.106 Base-Backbone interact. energy: 0.455 local terms energy: -138.442201 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -39.832 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -520.064402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536736 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.685 local terms energy: -137.093085 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 2.472 (S_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: 49 Temperature: 1.250000 Total energy: -484.645271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.645271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.863785 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.004 local terms energy: -107.909466 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -489.957491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.957491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.875832 (E_RNA) where: Base-Base interactions energy: -364.030 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.019 local terms energy: -127.826286 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -381.467367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.467367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.768459 (E_RNA) where: Base-Base interactions energy: -285.280 where: short stacking energy: -114.495 Base-Backbone interact. energy: 0.615 local terms energy: -111.103391 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 14.301 (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: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -619.433695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.433695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.601379 (E_RNA) where: Base-Base interactions energy: -442.676 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.005 local terms energy: -176.919719 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -609.291281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.291281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.654827 (E_RNA) where: Base-Base interactions energy: -450.263 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.001 local terms energy: -159.390612 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -607.459864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.459864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.613050 (E_RNA) where: Base-Base interactions energy: -444.515 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.020 local terms energy: -163.422591 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -553.436085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.436085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731095 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.002 local terms energy: -145.195254 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -42.413 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -532.427532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.427532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.364660 (E_RNA) where: Base-Base interactions energy: -393.021 where: short stacking energy: -147.854 Base-Backbone interact. energy: 2.730 local terms energy: -146.074209 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 3.937 (S_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: 50 Temperature: 1.150000 Total energy: -533.498419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.498419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.175895 (E_RNA) where: Base-Base interactions energy: -392.901 where: short stacking energy: -143.271 Base-Backbone interact. energy: 2.143 local terms energy: -145.418352 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -520.804959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.804959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.526825 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -138.075 Base-Backbone interact. energy: -0.040 local terms energy: -150.295368 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -474.411994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.411994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.950565 (E_RNA) where: Base-Base interactions energy: -352.663 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.355 local terms energy: -129.662705 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -495.793220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.793220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.615659 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.086 local terms energy: -126.003061 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -410.066440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.066440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.676563 (E_RNA) where: Base-Base interactions energy: -308.864 where: short stacking energy: -106.744 Base-Backbone interact. energy: -1.101 local terms energy: -106.711611 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -616.555987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.555987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.720172 (E_RNA) where: Base-Base interactions energy: -452.108 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.001 local terms energy: -164.610255 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -605.672682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.672682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.896338 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.808 local terms energy: -159.660548 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -605.358617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.526244 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.218 local terms energy: -166.683875 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.389 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -549.344577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.344577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.498921 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.073 local terms energy: -145.181229 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -532.380788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.380788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.975233 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -142.176 Base-Backbone interact. energy: 0.444 local terms energy: -131.405445 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -36.773 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: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -538.349194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.674990 (E_RNA) where: Base-Base interactions energy: -398.451 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.556 local terms energy: -142.668108 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -528.537008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.850214 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.267 local terms energy: -133.693548 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -498.669596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.669596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.816677 (E_RNA) where: Base-Base interactions energy: -370.784 where: short stacking energy: -135.589 Base-Backbone interact. energy: -1.001 local terms energy: -130.031837 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 3.147 (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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -473.246775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.246775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.476982 (E_RNA) where: Base-Base interactions energy: -362.209 where: short stacking energy: -122.089 Base-Backbone interact. energy: -0.207 local terms energy: -122.342637 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -381.842744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.842744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.523394 (E_RNA) where: Base-Base interactions energy: -291.264 where: short stacking energy: -99.384 Base-Backbone interact. energy: -0.465 local terms energy: -102.794098 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 12.681 (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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -619.213288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.213288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.393522 (E_RNA) where: Base-Base interactions energy: -451.866 where: short stacking energy: -176.207 Base-Backbone interact. energy: -0.000 local terms energy: -167.527627 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -605.084463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.084463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.347771 (E_RNA) where: Base-Base interactions energy: -447.136 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.000 local terms energy: -158.526178 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -602.563793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.563793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.795204 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.003 local terms energy: -155.507924 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -50.758 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -544.378622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.378622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.016707 (E_RNA) where: Base-Base interactions energy: -410.616 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.024 local terms energy: -135.376596 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -554.133896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.133896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.059688 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -147.770 Base-Backbone interact. energy: 0.752 local terms energy: -147.063688 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -37.840 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -522.605037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.605037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.352898 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.192 local terms energy: -136.409810 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -519.171488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.171488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.194336 (E_RNA) where: Base-Base interactions energy: -395.968 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.449 local terms energy: -125.777381 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -491.349468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.349468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.658770 (E_RNA) where: Base-Base interactions energy: -366.250 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.368 local terms energy: -129.040917 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 4.309 (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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -455.179496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.179496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.720427 (E_RNA) where: Base-Base interactions energy: -343.242 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.580 local terms energy: -122.900424 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 10.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -375.576469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.576469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.723509 (E_RNA) where: Base-Base interactions energy: -288.800 where: short stacking energy: -109.484 Base-Backbone interact. energy: 5.728 local terms energy: -104.651969 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 12.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -611.487985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.487985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.724526 (E_RNA) where: Base-Base interactions energy: -447.630 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.009 local terms energy: -164.085696 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -606.120741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.120741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.258845 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.008 local terms energy: -161.995480 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.805 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: 53 Temperature: 1.000000 Total energy: -600.177573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.177573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269811 (E_RNA) where: Base-Base interactions energy: -440.335 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.042 local terms energy: -159.891979 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -49.259 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: 53 Temperature: 1.050000 Total energy: -565.747399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960214 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.457 local terms energy: -143.966416 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -42.257 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: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -544.448247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.448247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758614 (E_RNA) where: Base-Base interactions energy: -405.506 where: short stacking energy: -147.094 Base-Backbone interact. energy: -0.004 local terms energy: -139.248121 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -37.766 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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -521.362299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.362299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.379389 (E_RNA) where: Base-Base interactions energy: -384.472 where: short stacking energy: -138.713 Base-Backbone interact. energy: 0.766 local terms energy: -139.673651 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -521.017152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.017152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551435 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.532 local terms energy: -126.556082 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -476.404681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.404681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.815806 (E_RNA) where: Base-Base interactions energy: -355.122 where: short stacking energy: -119.860 Base-Backbone interact. energy: 0.007 local terms energy: -125.819998 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -480.877021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.877021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.292215 (E_RNA) where: Base-Base interactions energy: -365.884 where: short stacking energy: -124.902 Base-Backbone interact. energy: -0.187 local terms energy: -117.221596 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 2.415 (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: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -360.104504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.104504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.593864 (E_RNA) where: Base-Base interactions energy: -276.728 where: short stacking energy: -103.591 Base-Backbone interact. energy: -0.545 local terms energy: -97.321376 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 14.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -616.241169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.241169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.741134 (E_RNA) where: Base-Base interactions energy: -454.208 where: short stacking energy: -176.021 Base-Backbone interact. energy: -0.587 local terms energy: -161.946085 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -610.381602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.381602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697159 (E_RNA) where: Base-Base interactions energy: -453.421 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.806368 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -572.343183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.800213 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -154.022 Base-Backbone interact. energy: 4.746 local terms energy: -153.731031 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -604.511575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.511575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.567136 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.001 local terms energy: -163.782895 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -533.531937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.531937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232023 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -144.812 Base-Backbone interact. energy: 0.901 local terms energy: -130.708976 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -38.382 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: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -531.691909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.045768 (E_RNA) where: Base-Base interactions energy: -394.226 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.212 local terms energy: -138.608145 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -483.621036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.621036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.675342 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -130.841 Base-Backbone interact. energy: -0.280 local terms energy: -129.567735 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -503.180746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.180746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.656957 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.198 local terms energy: -126.355900 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -37.398 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -472.888170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.888170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.940159 (E_RNA) where: Base-Base interactions energy: -360.835 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.028 local terms energy: -116.077031 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -459.085738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.085738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.726617 (E_RNA) where: Base-Base interactions energy: -335.986 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.223 local terms energy: -126.517956 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -615.994414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.994414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.370961 (E_RNA) where: Base-Base interactions energy: -449.325 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.002 local terms energy: -167.043938 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -52.588 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -609.602544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.602544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.868208 (E_RNA) where: Base-Base interactions energy: -445.987 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.021 local terms energy: -164.402297 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -578.666396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992528 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -147.627 Base-Backbone interact. energy: 0.165 local terms energy: -144.921463 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -554.598974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.219276 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.009 local terms energy: -136.281314 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -599.381723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.505940 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.202 local terms energy: -156.390424 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -529.406023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.406023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.759332 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.102 local terms energy: -123.420107 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -34.879 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: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -484.213634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.213634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.248203 (E_RNA) where: Base-Base interactions energy: -368.591 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.875 local terms energy: -124.634603 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -508.508658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.508658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.818573 (E_RNA) where: Base-Base interactions energy: -385.698 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.252 local terms energy: -127.868970 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -470.719334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.719334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.252964 (E_RNA) where: Base-Base interactions energy: -356.408 where: short stacking energy: -128.422 Base-Backbone interact. energy: -0.168 local terms energy: -118.676553 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -480.291923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.291923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.924573 (E_RNA) where: Base-Base interactions energy: -369.074 where: short stacking energy: -130.934 Base-Backbone interact. energy: 1.358 local terms energy: -116.208995 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -615.552579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.552579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.003303 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.013 local terms energy: -171.883646 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -615.345450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.345450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.536374 (E_RNA) where: Base-Base interactions energy: -450.933 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.002 local terms energy: -164.600984 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.029 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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -562.747180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001690 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -148.113 Base-Backbone interact. energy: 0.610 local terms energy: -145.525853 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -571.894442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.894442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345348 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -163.143 Base-Backbone interact. energy: 1.141 local terms energy: -134.703829 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -41.977 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -589.536107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.778341 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.280 local terms energy: -148.388044 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.515 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: 56 Temperature: 1.150000 Total energy: -520.390815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.390815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.937724 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.668 local terms energy: -127.778576 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -34.530 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -525.784289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247320 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -145.746 Base-Backbone interact. energy: -0.736 local terms energy: -132.483384 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 6.463 (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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -472.385734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.385734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.600209 (E_RNA) where: Base-Base interactions energy: -355.138 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.360 local terms energy: -123.102628 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -487.021350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.021350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.776781 (E_RNA) where: Base-Base interactions energy: -367.079 where: short stacking energy: -133.902 Base-Backbone interact. energy: -0.023 local terms energy: -121.674646 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -461.660965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.660965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.377667 (E_RNA) where: Base-Base interactions energy: -343.137 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.285 local terms energy: -125.955443 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 7.717 (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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -619.515512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.515512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.581266 (E_RNA) where: Base-Base interactions energy: -451.014 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.000 local terms energy: -169.756657 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -608.156768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400739 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.240 local terms energy: -166.328497 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -50.523 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: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -559.083611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.083611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911934 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -145.530 Base-Backbone interact. energy: 0.490 local terms energy: -150.623199 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -596.953180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.953180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.207171 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.001 local terms energy: -155.481457 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -572.827023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.209771 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -156.848 Base-Backbone interact. energy: -1.950 local terms energy: -144.097488 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -41.211 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: 57 Temperature: 1.150000 Total energy: -549.769425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.769425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348519 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.145 local terms energy: -132.138935 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -513.156460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.156460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.760796 (E_RNA) where: Base-Base interactions energy: -370.506 where: short stacking energy: -144.045 Base-Backbone interact. energy: 0.745 local terms energy: -146.999807 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 3.604 (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: 57 Temperature: 1.250000 Total energy: -493.471503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.471503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.670786 (E_RNA) where: Base-Base interactions energy: -369.011 where: short stacking energy: -130.011 Base-Backbone interact. energy: 1.862 local terms energy: -127.521654 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -464.997257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.997257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.930980 (E_RNA) where: Base-Base interactions energy: -362.418 where: short stacking energy: -137.104 Base-Backbone interact. energy: 3.919 local terms energy: -117.426149 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -480.594735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.594735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.733050 (E_RNA) where: Base-Base interactions energy: -360.743 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.258 local terms energy: -125.731433 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -610.623558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.025326 (E_RNA) where: Base-Base interactions energy: -454.785 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.001 local terms energy: -157.079462 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -611.668646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.668646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.848690 (E_RNA) where: Base-Base interactions energy: -449.412 where: short stacking energy: -175.871 Base-Backbone interact. energy: -0.001 local terms energy: -162.435098 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -608.193484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.212692 (E_RNA) where: Base-Base interactions energy: -447.186 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.002 local terms energy: -161.024716 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -552.359234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.359234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.972750 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -141.841 Base-Backbone interact. energy: 0.393 local terms energy: -152.383938 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 1.614 (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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -559.741824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.741824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.163750 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -149.973 Base-Backbone interact. energy: -1.461 local terms energy: -149.819370 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -42.394 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: 58 Temperature: 1.150000 Total energy: -537.147555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.910405 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -149.136 Base-Backbone interact. energy: 0.457 local terms energy: -138.462480 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -502.254704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.254704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549498 (E_RNA) where: Base-Base interactions energy: -374.869 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.012 local terms energy: -132.668711 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 5.295 (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: 58 Temperature: 1.250000 Total energy: -505.127566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.127566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.726768 (E_RNA) where: Base-Base interactions energy: -384.105 where: short stacking energy: -134.866 Base-Backbone interact. energy: -0.870 local terms energy: -121.751814 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -474.060731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.060731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.092210 (E_RNA) where: Base-Base interactions energy: -363.955 where: short stacking energy: -136.295 Base-Backbone interact. energy: 0.260 local terms energy: -114.397060 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -448.534278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.534278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.590450 (E_RNA) where: Base-Base interactions energy: -330.058 where: short stacking energy: -119.445 Base-Backbone interact. energy: -0.844 local terms energy: -130.401532 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 12.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -619.975264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.975264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.111328 (E_RNA) where: Base-Base interactions energy: -453.481 where: short stacking energy: -173.913 Base-Backbone interact. energy: -0.002 local terms energy: -166.628646 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.890 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -603.033260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.033260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.278534 (E_RNA) where: Base-Base interactions energy: -444.648 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.047 local terms energy: -158.582757 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.086 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -605.386745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.624664 (E_RNA) where: Base-Base interactions energy: -449.537 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.002 local terms energy: -156.085309 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -573.845701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.845701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403732 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -158.997 Base-Backbone interact. energy: 0.990 local terms energy: -145.648591 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -556.022921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.610194 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.097 local terms energy: -145.209956 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -524.437435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.437435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.918302 (E_RNA) where: Base-Base interactions energy: -382.906 where: short stacking energy: -141.580 Base-Backbone interact. energy: 4.692 local terms energy: -147.703713 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -38.493 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: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -535.324237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.324237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.377401 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -141.543 Base-Backbone interact. energy: 1.825 local terms energy: -136.652060 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -43.679 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -491.124630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.124630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.373579 (E_RNA) where: Base-Base interactions energy: -376.126 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.063 local terms energy: -117.185290 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -480.552996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.552996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.813370 (E_RNA) where: Base-Base interactions energy: -356.228 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.897 local terms energy: -125.689191 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -454.599770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.599770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.804587 (E_RNA) where: Base-Base interactions energy: -352.083 where: short stacking energy: -137.305 Base-Backbone interact. energy: -0.208 local terms energy: -116.513827 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 14.205 (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: 60 Temperature: 0.900000 Total energy: -614.881227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.881227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.114935 (E_RNA) where: Base-Base interactions energy: -449.112 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.000 local terms energy: -166.002464 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.341 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -608.374398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.374398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.495969 (E_RNA) where: Base-Base interactions energy: -450.745 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.001 local terms energy: -157.940344 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -602.721852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970702 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.041 local terms energy: -159.185314 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -560.747892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.747892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093812 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -156.625 Base-Backbone interact. energy: 5.244 local terms energy: -146.025568 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -544.122941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.122941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601120 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -138.593 Base-Backbone interact. energy: 0.772 local terms energy: -144.732881 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 1.478 (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: 60 Temperature: 1.150000 Total energy: -506.381945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.381945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.135293 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -134.963 Base-Backbone interact. energy: -0.014 local terms energy: -135.375011 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -547.882352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455865 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.377 local terms energy: -138.985561 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -479.799884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.799884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.070868 (E_RNA) where: Base-Base interactions energy: -370.624 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.150 local terms energy: -111.296154 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 2.271 (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: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -504.579324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.579324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.008333 (E_RNA) where: Base-Base interactions energy: -386.287 where: short stacking energy: -141.255 Base-Backbone interact. energy: 0.327 local terms energy: -120.048454 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -456.139518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.139518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.632922 (E_RNA) where: Base-Base interactions energy: -345.101 where: short stacking energy: -134.213 Base-Backbone interact. energy: -0.023 local terms energy: -122.509154 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 11.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -616.278221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.278221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.509057 (E_RNA) where: Base-Base interactions energy: -446.317 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.001 local terms energy: -170.191270 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.608167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.608167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639007 (E_RNA) where: Base-Base interactions energy: -458.138 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.002 local terms energy: -143.499496 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -603.187503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.187503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.562852 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.000 local terms energy: -159.773960 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -546.318324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.318324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.471127 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -151.506 Base-Backbone interact. energy: 2.707 local terms energy: -140.369470 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -39.125 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: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -566.558619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.558619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871517 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.217 local terms energy: -139.474979 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -560.064779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.064779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.708448 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.820 local terms energy: -149.481366 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -45.985 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: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -513.125454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.125454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.180163 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -136.877 Base-Backbone interact. energy: 0.929 local terms energy: -139.337755 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 2.055 (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: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -520.651738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.651738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.959825 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -132.186 Base-Backbone interact. energy: 0.049 local terms energy: -133.657215 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -36.314 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: 61 Temperature: 1.300000 Total energy: -515.677422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.677422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.170911 (E_RNA) where: Base-Base interactions energy: -391.881 where: short stacking energy: -139.811 Base-Backbone interact. energy: 0.406 local terms energy: -124.696037 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -466.256126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.256126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016170 (E_RNA) where: Base-Base interactions energy: -345.540 where: short stacking energy: -127.203 Base-Backbone interact. energy: 1.547 local terms energy: -136.281997 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 11.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -615.795694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.795694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.866803 (E_RNA) where: Base-Base interactions energy: -449.960 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.002 local terms energy: -165.904261 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.515 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: 62 Temperature: 0.950000 Total energy: -607.513420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.513420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.540108 (E_RNA) where: Base-Base interactions energy: -445.916 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.000 local terms energy: -161.624481 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.665 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: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -611.341099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.341099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.572448 (E_RNA) where: Base-Base interactions energy: -447.501 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.164 local terms energy: -164.028820 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -535.320379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.320379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.558502 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -142.054 Base-Backbone interact. energy: -0.039 local terms energy: -136.258663 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -554.478749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.778464 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.868 local terms energy: -137.178153 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -548.229998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.229998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.583183 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -151.150 Base-Backbone interact. energy: 4.447 local terms energy: -136.696625 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -528.396999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.396999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.762510 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -144.664 Base-Backbone interact. energy: 0.086 local terms energy: -137.043505 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -36.330 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: 62 Temperature: 1.250000 Total energy: -487.858464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.858464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.895311 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.025 local terms energy: -127.189936 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -497.538116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.538116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.033931 (E_RNA) where: Base-Base interactions energy: -370.513 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.022 local terms energy: -128.498492 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -465.873827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.873827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.574970 (E_RNA) where: Base-Base interactions energy: -363.670 where: short stacking energy: -127.300 Base-Backbone interact. energy: 0.115 local terms energy: -109.019912 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -622.799355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.799355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.849986 (E_RNA) where: Base-Base interactions energy: -455.098 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.042 local terms energy: -167.710192 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -616.436861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.436861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.469808 (E_RNA) where: Base-Base interactions energy: -455.121 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.000 local terms energy: -161.348648 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -51.508 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -608.946028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.615453 (E_RNA) where: Base-Base interactions energy: -446.923 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.041 local terms energy: -162.651286 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -578.108911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.108911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451957 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.214 local terms energy: -153.853785 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -532.666930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.666930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.229438 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -138.188 Base-Backbone interact. energy: 0.041 local terms energy: -139.305860 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.844 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -523.701225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.701225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.479254 (E_RNA) where: Base-Base interactions energy: -391.730 where: short stacking energy: -139.390 Base-Backbone interact. energy: 0.726 local terms energy: -134.475783 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -537.805103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.805103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.560674 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -140.429 Base-Backbone interact. energy: 2.342 local terms energy: -139.793903 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -518.089847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.089847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.601838 (E_RNA) where: Base-Base interactions energy: -384.661 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.234 local terms energy: -135.706743 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 2.512 (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: 63 Temperature: 1.300000 Total energy: -490.965292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.965292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.423653 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -131.257 Base-Backbone interact. energy: 0.786 local terms energy: -125.355533 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -440.823904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.823904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.187216 (E_RNA) where: Base-Base interactions energy: -339.778 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.247 local terms energy: -111.227398 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -617.035605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.035605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.110587 (E_RNA) where: Base-Base interactions energy: -453.144 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.630 local terms energy: -163.336993 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -614.003657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.003657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.158246 (E_RNA) where: Base-Base interactions energy: -453.261 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.004 local terms energy: -160.893657 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.115 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: 64 Temperature: 1.000000 Total energy: -618.783236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.783236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.884318 (E_RNA) where: Base-Base interactions energy: -448.588 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.001 local terms energy: -170.294872 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -578.061709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.061709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.381377 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.171 local terms energy: -146.611355 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -531.088311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.088311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730926 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.135 local terms energy: -131.242645 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -549.310815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.310815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.019932 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.032 local terms energy: -137.984060 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -547.791314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790515 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.424 local terms energy: -131.448132 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.754 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -496.935809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.935809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.236108 (E_RNA) where: Base-Base interactions energy: -377.216 where: short stacking energy: -140.749 Base-Backbone interact. energy: 1.106 local terms energy: -124.125812 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 3.300 (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: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -492.940710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.940710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.372310 (E_RNA) where: Base-Base interactions energy: -372.380 where: short stacking energy: -142.393 Base-Backbone interact. energy: 2.463 local terms energy: -127.455498 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -445.303895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.303895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.789397 (E_RNA) where: Base-Base interactions energy: -332.207 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.454 local terms energy: -118.128651 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -614.175122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.175122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.276087 (E_RNA) where: Base-Base interactions energy: -446.576 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.320 local terms energy: -167.379874 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -612.820574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.820574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.394960 (E_RNA) where: Base-Base interactions energy: -448.216 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.001 local terms energy: -165.178158 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -51.225 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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -612.206866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.206866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.335459 (E_RNA) where: Base-Base interactions energy: -445.209 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.000 local terms energy: -167.126430 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -49.847 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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -587.775258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.775258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.893980 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -161.045 Base-Backbone interact. energy: 0.988 local terms energy: -145.364881 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -46.550 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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -538.119570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132918 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.121 local terms energy: -137.996458 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -539.401282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.401282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.815579 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.455 local terms energy: -137.770319 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -39.826 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: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -524.024785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.838151 (E_RNA) where: Base-Base interactions energy: -391.672 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.142 local terms energy: -134.023945 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -520.520882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.994655 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.946 local terms energy: -130.408385 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 2.474 (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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -496.634137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.634137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.147730 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.637 local terms energy: -131.843662 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 2.514 (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: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -447.580699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.580699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.817125 (E_RNA) where: Base-Base interactions energy: -333.899 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.972 local terms energy: -123.481548 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -626.769067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.769067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.856001 (E_RNA) where: Base-Base interactions energy: -448.202 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.157 local terms energy: -178.497418 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -607.390563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.488333 (E_RNA) where: Base-Base interactions energy: -447.518 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.042 local terms energy: -159.928243 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -589.097631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.097631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394618 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.597 local terms energy: -152.828530 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -598.328798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.431484 (E_RNA) where: Base-Base interactions energy: -437.532 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.001 local terms energy: -160.898652 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -540.324002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.324002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.959080 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.624 local terms energy: -139.227864 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -550.685873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.685873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.102475 (E_RNA) where: Base-Base interactions energy: -412.845 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.423 local terms energy: -137.835046 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -519.351534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.351534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.247757 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.522 local terms energy: -140.573376 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -40.247 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: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -498.254253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.089585 (E_RNA) where: Base-Base interactions energy: -366.690 where: short stacking energy: -125.957 Base-Backbone interact. energy: 1.062 local terms energy: -133.460812 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -502.009841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.009841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.503676 (E_RNA) where: Base-Base interactions energy: -381.106 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.352 local terms energy: -121.045834 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -463.353945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.353945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.958088 (E_RNA) where: Base-Base interactions energy: -340.717 where: short stacking energy: -121.514 Base-Backbone interact. energy: -0.426 local terms energy: -129.814491 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -622.874823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.874823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.094741 (E_RNA) where: Base-Base interactions energy: -455.955 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.001 local terms energy: -167.139117 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -616.821396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.821396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.887130 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.001 local terms energy: -169.779177 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -50.039 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -589.021125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197695 (E_RNA) where: Base-Base interactions energy: -439.813 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.118 local terms energy: -149.267167 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -605.007067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.007067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202270 (E_RNA) where: Base-Base interactions energy: -452.852 where: short stacking energy: -172.416 Base-Backbone interact. energy: -0.480 local terms energy: -151.870888 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -551.477746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.477746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.097155 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -149.378 Base-Backbone interact. energy: -1.092 local terms energy: -144.654622 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 1.619 (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: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -531.780213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.780213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.517015 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -137.905 Base-Backbone interact. energy: 0.549 local terms energy: -137.407755 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -37.546 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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -556.070109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.682203 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -151.332 Base-Backbone interact. energy: 2.335 local terms energy: -143.535933 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -39.494 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -490.709827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.709827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.816687 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -138.344 Base-Backbone interact. energy: 2.405 local terms energy: -116.150672 where: bonds (distance) C4'-P energy: -5.511 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 3.107 (S_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: -493.384626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.384626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.644916 (E_RNA) where: Base-Base interactions energy: -377.578 where: short stacking energy: -139.506 Base-Backbone interact. energy: -0.010 local terms energy: -119.056596 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -469.667559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.667559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.901100 (E_RNA) where: Base-Base interactions energy: -343.286 where: short stacking energy: -122.715 Base-Backbone interact. energy: 0.719 local terms energy: -132.334016 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -622.865470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.865470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.284833 (E_RNA) where: Base-Base interactions energy: -456.031 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.001 local terms energy: -167.252985 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -614.553542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.553542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.669598 (E_RNA) where: Base-Base interactions energy: -449.874 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.003 local terms energy: -164.792872 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -50.857 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -583.275930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.679101 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.241 local terms energy: -152.771731 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -594.429774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.429774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724887 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.001 local terms energy: -155.724936 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -50.326 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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -538.382893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.382893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.078984 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -146.756 Base-Backbone interact. energy: 0.149 local terms energy: -137.437476 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -529.368420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.368420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.092661 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -140.395 Base-Backbone interact. energy: 0.698 local terms energy: -140.574871 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -544.429877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.429877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745144 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -143.920 Base-Backbone interact. energy: 0.027 local terms energy: -133.708516 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -493.248452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.248452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.139450 (E_RNA) where: Base-Base interactions energy: -377.627 where: short stacking energy: -141.711 Base-Backbone interact. energy: 1.102 local terms energy: -118.614332 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 1.891 (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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -510.511790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.165048 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -137.717 Base-Backbone interact. energy: 7.123 local terms energy: -135.153022 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -41.958 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -482.976338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.976338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.448872 (E_RNA) where: Base-Base interactions energy: -356.109 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.619 local terms energy: -138.539095 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 10.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -617.713237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.713237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.834207 (E_RNA) where: Base-Base interactions energy: -447.033 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.003 local terms energy: -170.798451 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -602.943700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.294710 (E_RNA) where: Base-Base interactions energy: -443.977 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.007 local terms energy: -159.310590 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -587.739911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.739911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.286439 (E_RNA) where: Base-Base interactions energy: -436.463 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.304 local terms energy: -151.519527 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -44.631 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -600.579685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716144 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.014 local terms energy: -169.338946 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -52.646 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: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -532.761898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.761898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.747252 (E_RNA) where: Base-Base interactions energy: -408.286 where: short stacking energy: -150.791 Base-Backbone interact. energy: 10.510 local terms energy: -136.971668 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -548.937345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.043117 (E_RNA) where: Base-Base interactions energy: -401.188 where: short stacking energy: -148.797 Base-Backbone interact. energy: -1.343 local terms energy: -148.512143 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -521.444496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.444496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328134 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.029 local terms energy: -122.548154 where: bonds (distance) C4'-P energy: -9.765 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -513.715131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.715131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.280434 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -145.589 Base-Backbone interact. energy: 0.171 local terms energy: -133.216094 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 3.565 (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: 69 Temperature: 1.300000 Total energy: -470.110907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.110907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.254596 (E_RNA) where: Base-Base interactions energy: -357.374 where: short stacking energy: -127.163 Base-Backbone interact. energy: -0.269 local terms energy: -114.610756 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -455.604429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.604429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.688310 (E_RNA) where: Base-Base interactions energy: -334.172 where: short stacking energy: -128.243 Base-Backbone interact. energy: -0.186 local terms energy: -135.330533 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 14.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -612.051752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.051752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.145356 (E_RNA) where: Base-Base interactions energy: -451.298 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.006 local terms energy: -160.842210 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -609.165870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.165870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.330722 (E_RNA) where: Base-Base interactions energy: -448.004 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.157 local terms energy: -161.169421 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -609.669258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.669258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.838441 (E_RNA) where: Base-Base interactions energy: -444.235 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.000 local terms energy: -165.603344 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -578.057921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642686 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.253 local terms energy: -145.908242 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -46.914 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: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -560.049855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.049855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.605309 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -156.044 Base-Backbone interact. energy: 0.675 local terms energy: -142.123727 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -519.237289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.334250 (E_RNA) where: Base-Base interactions energy: -379.328 where: short stacking energy: -145.000 Base-Backbone interact. energy: -0.105 local terms energy: -144.900885 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -518.858890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.858890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.673435 (E_RNA) where: Base-Base interactions energy: -388.067 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.098 local terms energy: -133.507972 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -475.011386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.011386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.837651 (E_RNA) where: Base-Base interactions energy: -353.328 where: short stacking energy: -123.384 Base-Backbone interact. energy: 2.950 local terms energy: -128.459385 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 3.826 (S_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: 70 Temperature: 1.300000 Total energy: -493.374184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.374184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.683065 (E_RNA) where: Base-Base interactions energy: -365.975 where: short stacking energy: -126.185 Base-Backbone interact. energy: 0.875 local terms energy: -129.583426 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -35.612 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -455.344999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.344999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.468542 (E_RNA) where: Base-Base interactions energy: -350.020 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.734 local terms energy: -113.714946 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -619.048281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.048281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.181187 (E_RNA) where: Base-Base interactions energy: -451.736 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.245 local terms energy: -167.199295 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -609.620480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.620480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.896952 (E_RNA) where: Base-Base interactions energy: -453.244 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.001 local terms energy: -156.652754 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -48.275 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -604.853044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.853044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068726 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.000 local terms energy: -166.946345 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -583.147201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.147201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615109 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.048 local terms energy: -156.363037 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -551.494608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.494608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.259723 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.950 local terms energy: -146.209532 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -37.559 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -525.630329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.630329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.119752 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -147.924 Base-Backbone interact. energy: 2.266 local terms energy: -138.181071 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -517.745851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.745851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.343718 (E_RNA) where: Base-Base interactions energy: -392.287 where: short stacking energy: -145.504 Base-Backbone interact. energy: 1.170 local terms energy: -130.227072 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -37.307 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -498.849718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.849718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.098310 (E_RNA) where: Base-Base interactions energy: -378.716 where: short stacking energy: -136.916 Base-Backbone interact. energy: 0.337 local terms energy: -121.718576 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -469.857312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.857312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.462963 (E_RNA) where: Base-Base interactions energy: -342.888 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.330 local terms energy: -131.245380 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -464.926991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.926991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.001531 (E_RNA) where: Base-Base interactions energy: -353.637 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.553 local terms energy: -119.810794 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -613.842650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.842650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.078746 (E_RNA) where: Base-Base interactions energy: -454.629 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.090 local terms energy: -159.359202 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -614.086405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.086405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.268566 (E_RNA) where: Base-Base interactions energy: -444.743 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.016 local terms energy: -169.510155 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -589.279360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.279360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.650299 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.080 local terms energy: -153.477687 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -44.044 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -602.682686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.682686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.053823 (E_RNA) where: Base-Base interactions energy: -448.471 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.003 local terms energy: -154.579928 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -558.625123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.680540 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -149.576 Base-Backbone interact. energy: 1.690 local terms energy: -147.254756 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -36.911 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: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -528.318802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.318802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805847 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.182 local terms energy: -141.904045 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -509.671002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.671002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.056721 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.006 local terms energy: -118.184235 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -40.635 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: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -498.706779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.706779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.302041 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.109 local terms energy: -126.834673 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -482.435086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.435086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.148917 (E_RNA) where: Base-Base interactions energy: -368.646 where: short stacking energy: -135.792 Base-Backbone interact. energy: 5.757 local terms energy: -122.259756 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -37.019 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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -455.518861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.518861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.179984 (E_RNA) where: Base-Base interactions energy: -341.597 where: short stacking energy: -127.103 Base-Backbone interact. energy: -0.755 local terms energy: -122.030375 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -618.430501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.430501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.980610 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.002 local terms energy: -176.094566 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -597.022205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.022205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.184250 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.063 local terms energy: -157.033928 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -47.733 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -609.775409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.775409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.833821 (E_RNA) where: Base-Base interactions energy: -447.515 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.000 local terms energy: -162.318639 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -607.437151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.437151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.855416 (E_RNA) where: Base-Base interactions energy: -447.518 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.044 local terms energy: -160.293033 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -549.171283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943558 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -151.734 Base-Backbone interact. energy: 0.631 local terms energy: -140.889531 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 3.772 (S_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: 73 Temperature: 1.150000 Total energy: -529.974435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.974435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.307824 (E_RNA) where: Base-Base interactions energy: -398.614 where: short stacking energy: -145.040 Base-Backbone interact. energy: -1.031 local terms energy: -133.663112 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -515.589198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.909977 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.104 local terms energy: -130.593442 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -504.488174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.488174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.856549 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -146.302 Base-Backbone interact. energy: -1.272 local terms energy: -123.780273 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -488.080796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.080796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.910606 (E_RNA) where: Base-Base interactions energy: -362.493 where: short stacking energy: -129.004 Base-Backbone interact. energy: 0.078 local terms energy: -126.495123 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -34.069 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -453.755356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.755356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.651945 (E_RNA) where: Base-Base interactions energy: -323.534 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.588 local terms energy: -135.924019 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -614.519038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.519038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.611379 (E_RNA) where: Base-Base interactions energy: -451.884 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.003 local terms energy: -162.724413 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -52.804 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -587.776672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.776672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933900 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.042 local terms energy: -156.832702 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -44.680 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -601.929271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177474 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.123 local terms energy: -158.128924 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -598.772324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470653 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.009 local terms energy: -155.122505 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -523.397845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.397845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.565619 (E_RNA) where: Base-Base interactions energy: -392.196 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.078 local terms energy: -134.291760 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -541.483949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.483949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808016 (E_RNA) where: Base-Base interactions energy: -403.289 where: short stacking energy: -143.199 Base-Backbone interact. energy: 0.055 local terms energy: -138.574279 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -519.292717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.292717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.380194 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -140.695 Base-Backbone interact. energy: -0.344 local terms energy: -131.007819 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -35.606 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -511.715214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.715214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150167 (E_RNA) where: Base-Base interactions energy: -388.940 where: short stacking energy: -139.105 Base-Backbone interact. energy: -0.192 local terms energy: -123.018285 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -500.828148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.828148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.258964 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -141.822 Base-Backbone interact. energy: 0.756 local terms energy: -125.492118 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -459.282367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.282367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.535354 (E_RNA) where: Base-Base interactions energy: -341.420 where: short stacking energy: -136.310 Base-Backbone interact. energy: -0.400 local terms energy: -128.957456 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 10.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -617.512392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.512392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.592975 (E_RNA) where: Base-Base interactions energy: -449.706 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.001 local terms energy: -167.886057 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -610.428793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.428793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.500217 (E_RNA) where: Base-Base interactions energy: -451.523 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.001 local terms energy: -159.145671 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.071 (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: 75 Temperature: 1.000000 Total energy: -604.592157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.592157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040524 (E_RNA) where: Base-Base interactions energy: -447.619 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.002 local terms energy: -157.419115 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -592.347055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.562438 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.002 local terms energy: -163.876141 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -525.432942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.432942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.076187 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.491 local terms energy: -140.270176 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -504.521006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.521006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.404437 (E_RNA) where: Base-Base interactions energy: -362.635 where: short stacking energy: -138.462 Base-Backbone interact. energy: -1.344 local terms energy: -144.424575 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -536.163442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.163442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.897913 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -139.997 Base-Backbone interact. energy: -1.198 local terms energy: -136.562118 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -34.528 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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -497.115738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.115738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.953497 (E_RNA) where: Base-Base interactions energy: -380.169 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.925 local terms energy: -119.858891 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -503.361946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.361946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.739306 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.380 local terms energy: -133.564519 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -453.486734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.486734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.595027 (E_RNA) where: Base-Base interactions energy: -350.183 where: short stacking energy: -125.441 Base-Backbone interact. energy: 0.092 local terms energy: -108.109503 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -607.280814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.280814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.532581 (E_RNA) where: Base-Base interactions energy: -455.224 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.577 local terms energy: -151.731369 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -607.519085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594819 (E_RNA) where: Base-Base interactions energy: -450.671 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.001 local terms energy: -156.923033 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -606.485763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.485763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.578716 (E_RNA) where: Base-Base interactions energy: -448.261 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.042 local terms energy: -158.275629 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -585.061765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.061765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.220888 (E_RNA) where: Base-Base interactions energy: -441.517 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.001 local terms energy: -143.777498 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -545.519273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.519273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.310432 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -151.413 Base-Backbone interact. energy: 0.451 local terms energy: -137.009193 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -535.003553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.003553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.869500 (E_RNA) where: Base-Base interactions energy: -398.895 where: short stacking energy: -147.658 Base-Backbone interact. energy: 0.816 local terms energy: -137.790404 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -36.674 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -496.941312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.941312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.745616 (E_RNA) where: Base-Base interactions energy: -376.590 where: short stacking energy: -138.248 Base-Backbone interact. energy: 6.076 local terms energy: -129.231557 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -515.568064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.568064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.713061 (E_RNA) where: Base-Base interactions energy: -381.007 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.101 local terms energy: -138.605159 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -466.726046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.726046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.230249 (E_RNA) where: Base-Base interactions energy: -361.033 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.073 local terms energy: -113.773368 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -3.299 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -486.744420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.744420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.395060 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.274 local terms energy: -96.478428 where: bonds (distance) C4'-P energy: -9.844 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -35.860 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: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -614.145891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.145891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.326812 (E_RNA) where: Base-Base interactions energy: -446.614 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.289 local terms energy: -167.423562 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.163 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: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -605.211005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.555222 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.002 local terms energy: -161.034692 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -605.835260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.835260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.219641 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.001 local terms energy: -158.447712 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -52.695 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -558.996826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.996826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535158 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.800 local terms energy: -140.592463 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -592.466451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.643881 (E_RNA) where: Base-Base interactions energy: -439.503 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.001 local terms energy: -153.139932 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -506.115823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.629165 (E_RNA) where: Base-Base interactions energy: -365.919 where: short stacking energy: -128.522 Base-Backbone interact. energy: 0.701 local terms energy: -144.411063 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -521.601614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.601614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.458706 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -139.836 Base-Backbone interact. energy: 0.341 local terms energy: -127.701817 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -520.560471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.560471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.985102 (E_RNA) where: Base-Base interactions energy: -402.862 where: short stacking energy: -147.790 Base-Backbone interact. energy: -1.700 local terms energy: -116.423285 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -468.271911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.271911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.606373 (E_RNA) where: Base-Base interactions energy: -359.666 where: short stacking energy: -135.234 Base-Backbone interact. energy: -0.995 local terms energy: -115.435618 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -503.597227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.597227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.009888 (E_RNA) where: Base-Base interactions energy: -383.197 where: short stacking energy: -141.066 Base-Backbone interact. energy: -1.083 local terms energy: -120.729353 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -618.840714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.840714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.029717 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.002 local terms energy: -167.189404 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.361 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -610.687097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.687097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.826937 (E_RNA) where: Base-Base interactions energy: -452.341 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.001 local terms energy: -158.484709 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.399 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -607.180729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.180729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812296 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.004 local terms energy: -163.315455 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -52.611 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -565.166269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.166269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563621 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -150.990 Base-Backbone interact. energy: -0.366 local terms energy: -138.116249 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -586.889054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.889054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530866 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.225 local terms energy: -160.203503 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -523.574402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.574402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.038999 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -144.107 Base-Backbone interact. energy: 0.825 local terms energy: -125.031149 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -38.682 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -538.696581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.696581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.347166 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -142.748 Base-Backbone interact. energy: 0.026 local terms energy: -134.821073 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -528.410152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.410152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.007934 (E_RNA) where: Base-Base interactions energy: -395.311 where: short stacking energy: -140.907 Base-Backbone interact. energy: 1.068 local terms energy: -134.764799 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -514.170998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.170998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.773513 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -137.319 Base-Backbone interact. energy: 4.548 local terms energy: -135.861176 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 1.603 (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: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -470.738140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.738140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.705571 (E_RNA) where: Base-Base interactions energy: -357.454 where: short stacking energy: -128.290 Base-Backbone interact. energy: -1.067 local terms energy: -118.779075 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -618.627264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.627264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.814716 (E_RNA) where: Base-Base interactions energy: -456.316 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.212 local terms energy: -162.762361 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -615.074217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.074217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.235655 (E_RNA) where: Base-Base interactions energy: -450.526 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.280 local terms energy: -164.430246 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.509 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: 79 Temperature: 1.000000 Total energy: -605.879340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.879340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.020045 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.001 local terms energy: -165.213117 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -607.464286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.464286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769246 (E_RNA) where: Base-Base interactions energy: -451.384 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.042 local terms energy: -156.342341 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -548.701338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.104899 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -148.924 Base-Backbone interact. energy: -1.728 local terms energy: -136.261745 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -541.248578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.248578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.411199 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.300 local terms energy: -149.020781 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -514.561585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.561585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386824 (E_RNA) where: Base-Base interactions energy: -379.296 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.362 local terms energy: -138.728014 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -534.250508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.250508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.657862 (E_RNA) where: Base-Base interactions energy: -405.472 where: short stacking energy: -144.023 Base-Backbone interact. energy: 0.077 local terms energy: -129.263444 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -518.807203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.807203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.834926 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -145.206 Base-Backbone interact. energy: 0.739 local terms energy: -144.283182 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -470.212892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.212892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.209180 (E_RNA) where: Base-Base interactions energy: -351.158 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.611 local terms energy: -128.881981 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -618.802645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.802645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.059099 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.004 local terms energy: -167.730645 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -609.668269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.668269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.821968 (E_RNA) where: Base-Base interactions energy: -449.066 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.002 local terms energy: -161.431503 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -612.475671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.475671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.725526 (E_RNA) where: Base-Base interactions energy: -449.272 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.000 local terms energy: -163.453132 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -603.273418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493722 (E_RNA) where: Base-Base interactions energy: -448.011 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.000 local terms energy: -155.482590 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.822 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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -548.177863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.177863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745906 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.290 local terms energy: -147.004585 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 4.568 (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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -532.577140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.577140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.742915 (E_RNA) where: Base-Base interactions energy: -395.817 where: short stacking energy: -142.197 Base-Backbone interact. energy: 0.459 local terms energy: -138.384717 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -524.187820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.187820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.049709 (E_RNA) where: Base-Base interactions energy: -391.548 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.796 local terms energy: -132.704987 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.464042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.464042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.925649 (E_RNA) where: Base-Base interactions energy: -369.139 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.033 local terms energy: -121.753383 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -477.513965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.513965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.491474 (E_RNA) where: Base-Base interactions energy: -354.602 where: short stacking energy: -126.579 Base-Backbone interact. energy: -0.534 local terms energy: -129.487602 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -500.285600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.285600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.705356 (E_RNA) where: Base-Base interactions energy: -364.076 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.245 local terms energy: -140.384854 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -618.269760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.269760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.436871 (E_RNA) where: Base-Base interactions energy: -448.994 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.001 local terms energy: -170.209865 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -607.717819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.717819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.903355 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.006 local terms energy: -168.784815 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -594.632866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795256 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.022 local terms energy: -159.641155 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -48.649 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -605.072886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.345870 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.000 local terms energy: -159.632924 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -548.736084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242180 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -149.655 Base-Backbone interact. energy: 2.680 local terms energy: -140.230091 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -543.936866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.496505 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.566 local terms energy: -129.641879 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -38.153 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: 81 Temperature: 1.200000 Total energy: -517.351900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.351900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.333501 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.634 local terms energy: -139.510377 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -488.875331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.875331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076482 (E_RNA) where: Base-Base interactions energy: -362.672 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.037 local terms energy: -141.299468 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 13.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -481.410059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.410059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.130667 (E_RNA) where: Base-Base interactions energy: -356.262 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.218 local terms energy: -130.650293 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 5.721 (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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -503.505015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.505015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.846415 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -136.870 Base-Backbone interact. energy: 0.789 local terms energy: -133.074701 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -618.575735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.575735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.854759 (E_RNA) where: Base-Base interactions energy: -446.869 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.123 local terms energy: -172.180248 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -609.698089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.698089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.922270 (E_RNA) where: Base-Base interactions energy: -450.731 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.041 local terms energy: -159.150353 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -604.859483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.859483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.061736 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.001 local terms energy: -162.814900 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -595.782046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.782046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319206 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.051 local terms energy: -164.458763 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.686 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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -550.602756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558323 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.227 local terms energy: -143.858199 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -36.592 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: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -546.294090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.294090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.787488 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.473 local terms energy: -136.317242 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -535.913126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.913126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960965 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -150.073 Base-Backbone interact. energy: 2.551 local terms energy: -142.602580 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 3.048 (S_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: 82 Temperature: 1.250000 Total energy: -495.944268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.944268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.738748 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -142.740 Base-Backbone interact. energy: 2.246 local terms energy: -129.561334 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 5.794 (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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -503.228795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.228795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.055456 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -143.334 Base-Backbone interact. energy: 3.037 local terms energy: -135.635910 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -462.432555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.432555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.995495 (E_RNA) where: Base-Base interactions energy: -346.644 where: short stacking energy: -129.995 Base-Backbone interact. energy: 1.535 local terms energy: -122.886236 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 5.563 (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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -618.789821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.789821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.892631 (E_RNA) where: Base-Base interactions energy: -452.443 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.001 local terms energy: -166.448636 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -50.899 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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -616.189543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.189543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.385112 (E_RNA) where: Base-Base interactions energy: -450.306 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.123 local terms energy: -167.011882 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.100002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.100002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283995 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.005 local terms energy: -163.526808 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -49.443 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -566.651909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.840676 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -148.122 Base-Backbone interact. energy: -1.319 local terms energy: -148.872659 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -42.107 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -581.364678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.564477 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.016 local terms energy: -147.277957 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -534.587678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.947629 (E_RNA) where: Base-Base interactions energy: -395.926 where: short stacking energy: -143.922 Base-Backbone interact. energy: -0.866 local terms energy: -138.155306 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -533.482071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.482071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516911 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -140.519 Base-Backbone interact. energy: 0.777 local terms energy: -138.572344 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -495.392638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.392638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.781695 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.479 local terms energy: -125.481701 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -494.754221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.754221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.012833 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -133.059 Base-Backbone interact. energy: 0.522 local terms energy: -121.968023 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -469.288813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.288813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.034174 (E_RNA) where: Base-Base interactions energy: -355.324 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.031 local terms energy: -117.679875 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 3.745 (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: 84 Temperature: 0.900000 Total energy: -610.987604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.987604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.151296 (E_RNA) where: Base-Base interactions energy: -449.419 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.001 local terms energy: -161.730871 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -620.234249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.234249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.364519 (E_RNA) where: Base-Base interactions energy: -447.274 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.417 local terms energy: -172.673476 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -560.138330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.138330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434500 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.225 local terms energy: -133.367779 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -599.542971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003600 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.003 local terms energy: -164.297499 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.286 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -540.429824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.429824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.439814 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.796 local terms energy: -141.306410 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -578.973216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.973216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.168178 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.239 local terms energy: -152.691583 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.929 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -495.232161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.232161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.342154 (E_RNA) where: Base-Base interactions energy: -362.413 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.742 local terms energy: -143.885860 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 11.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -524.218554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.218554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.121406 (E_RNA) where: Base-Base interactions energy: -390.761 where: short stacking energy: -139.396 Base-Backbone interact. energy: 1.367 local terms energy: -136.727500 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 1.903 (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: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -465.330500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.330500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.443718 (E_RNA) where: Base-Base interactions energy: -355.742 where: short stacking energy: -125.838 Base-Backbone interact. energy: 1.805 local terms energy: -114.506703 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -475.391321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.391321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.643718 (E_RNA) where: Base-Base interactions energy: -361.270 where: short stacking energy: -132.369 Base-Backbone interact. energy: -0.305 local terms energy: -116.155705 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -614.307168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.307168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.389037 (E_RNA) where: Base-Base interactions energy: -454.218 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.001 local terms energy: -160.169999 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -48.943 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -615.095730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.095730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.378896 (E_RNA) where: Base-Base interactions energy: -454.640 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.001 local terms energy: -160.738155 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -570.339893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.782136 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -151.079 Base-Backbone interact. energy: -1.297 local terms energy: -150.418378 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -594.977988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.977988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336935 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.000 local terms energy: -162.093164 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -48.863 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: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -554.920636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.920636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474189 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.363 local terms energy: -140.578989 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -41.661 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -580.572711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958471 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.046 local terms energy: -156.692893 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.272 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -501.147168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.147168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561359 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -145.639 Base-Backbone interact. energy: -1.488 local terms energy: -115.844290 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 5.414 (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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -521.720640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.577457 (E_RNA) where: Base-Base interactions energy: -386.839 where: short stacking energy: -142.250 Base-Backbone interact. energy: 1.074 local terms energy: -136.812821 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -475.329433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.329433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.996172 (E_RNA) where: Base-Base interactions energy: -354.103 where: short stacking energy: -126.700 Base-Backbone interact. energy: 0.159 local terms energy: -125.052656 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -499.456853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.456853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.865176 (E_RNA) where: Base-Base interactions energy: -378.676 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.277 local terms energy: -121.813519 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -619.576937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.576937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.695235 (E_RNA) where: Base-Base interactions energy: -451.413 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.002 local terms energy: -168.279824 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -51.484 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -610.275929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.275929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.444577 (E_RNA) where: Base-Base interactions energy: -451.367 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.000 local terms energy: -159.077039 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.220 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -604.033760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.033760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.245563 (E_RNA) where: Base-Base interactions energy: -450.239 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.001 local terms energy: -154.005628 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -557.199115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.199115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.740735 (E_RNA) where: Base-Base interactions energy: -414.937 where: short stacking energy: -149.033 Base-Backbone interact. energy: 0.634 local terms energy: -144.303573 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -584.968313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.968313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.312376 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.654 local terms energy: -150.172981 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -543.667860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.667860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.710831 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.863 local terms energy: -137.293293 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -38.568 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: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -529.427531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.427531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.653913 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.061 local terms energy: -130.787572 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -40.346 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: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -487.432886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.432886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.789562 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -138.284 Base-Backbone interact. energy: 0.676 local terms energy: -127.052442 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -504.931633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.931633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845453 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -138.228 Base-Backbone interact. energy: 1.044 local terms energy: -127.700914 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -475.179967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.179967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.262122 (E_RNA) where: Base-Base interactions energy: -356.805 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.097 local terms energy: -120.360469 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -35.125 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -612.743040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.743040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.005472 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.002 local terms energy: -169.661541 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.546 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -606.486264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.486264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.933456 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.000 local terms energy: -162.579875 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -601.324010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.998219 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.003 local terms energy: -160.945485 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -592.886313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.886313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055974 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.086 local terms energy: -153.332025 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -569.106677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.106677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764178 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.266 local terms energy: -149.195096 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -41.214 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -531.739628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.739628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.951265 (E_RNA) where: Base-Base interactions energy: -398.291 where: short stacking energy: -146.613 Base-Backbone interact. energy: -1.782 local terms energy: -132.879119 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -542.500093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.500093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.904417 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.312 local terms energy: -135.637794 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -509.485901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.485901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.452476 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -136.208 Base-Backbone interact. energy: 3.132 local terms energy: -127.624021 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 1.967 (S_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: 87 Temperature: 1.300000 Total energy: -474.560034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.295711 (E_RNA) where: Base-Base interactions energy: -355.426 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.991 local terms energy: -126.150013 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -468.077301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.077301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.971962 (E_RNA) where: Base-Base interactions energy: -351.740 where: short stacking energy: -128.562 Base-Backbone interact. energy: -1.015 local terms energy: -119.217468 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -616.393149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.393149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.484593 (E_RNA) where: Base-Base interactions energy: -453.514 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.007 local terms energy: -162.963081 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -607.801390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.801390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.277283 (E_RNA) where: Base-Base interactions energy: -450.654 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.448 local terms energy: -157.240519 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -600.440480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.931228 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.363 local terms energy: -163.766644 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -591.926425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.118796 (E_RNA) where: Base-Base interactions energy: -432.967 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.280 local terms energy: -158.872469 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -546.094756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.094756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.172820 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.874 local terms energy: -131.006096 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -522.410789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.410789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.117481 (E_RNA) where: Base-Base interactions energy: -393.477 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.862 local terms energy: -128.778153 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -38.153 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: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -547.559609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.559609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.686465 (E_RNA) where: Base-Base interactions energy: -399.739 where: short stacking energy: -147.211 Base-Backbone interact. energy: -1.435 local terms energy: -147.512064 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -42.849 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: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -508.266606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.266606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.443125 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.091 local terms energy: -126.376905 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -467.347364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.347364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.809943 (E_RNA) where: Base-Base interactions energy: -345.163 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.266 local terms energy: -127.380894 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -456.367212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.367212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.241589 (E_RNA) where: Base-Base interactions energy: -348.620 where: short stacking energy: -132.679 Base-Backbone interact. energy: 1.101 local terms energy: -119.978869 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 9.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -619.262375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.262375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.616396 (E_RNA) where: Base-Base interactions energy: -452.300 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.477 local terms energy: -166.838961 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -606.453139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.453139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625172 (E_RNA) where: Base-Base interactions energy: -447.865 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.002 local terms energy: -158.758302 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -50.172 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: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -608.885178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.885178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.334855 (E_RNA) where: Base-Base interactions energy: -443.881 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.042 local terms energy: -165.412793 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -592.751157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.751157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996872 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.130 local terms energy: -158.225738 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -546.899016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.150738 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -148.119 Base-Backbone interact. energy: -0.386 local terms energy: -136.220222 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -535.569585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.569585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.787016 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -145.567 Base-Backbone interact. energy: -1.408 local terms energy: -135.249681 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -540.598505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.598505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950018 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -149.813 Base-Backbone interact. energy: -1.525 local terms energy: -137.222221 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -477.830980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947626 (E_RNA) where: Base-Base interactions energy: -348.522 where: short stacking energy: -130.531 Base-Backbone interact. energy: 1.079 local terms energy: -134.505238 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -485.116383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.116383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375758 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -125.409 Base-Backbone interact. energy: -0.132 local terms energy: -132.981064 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 2.259 (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: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -459.415981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.415981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.519776 (E_RNA) where: Base-Base interactions energy: -346.138 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.362 local terms energy: -121.019403 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 8.104 (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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -611.817092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.817092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.117616 (E_RNA) where: Base-Base interactions energy: -447.031 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.001 local terms energy: -165.085728 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -612.403037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.403037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.287139 (E_RNA) where: Base-Base interactions energy: -446.751 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.042 local terms energy: -166.495045 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.585 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: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -608.163566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.163566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321167 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.001 local terms energy: -164.236159 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -589.213535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.213535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443910 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.008 local terms energy: -158.045813 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -541.411060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.684623 (E_RNA) where: Base-Base interactions energy: -398.926 where: short stacking energy: -147.377 Base-Backbone interact. energy: 1.009 local terms energy: -144.989115 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -536.026847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.026847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.768669 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -146.634 Base-Backbone interact. energy: 1.326 local terms energy: -146.894771 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -534.452983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.452983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.032574 (E_RNA) where: Base-Base interactions energy: -409.238 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.974 local terms energy: -124.820270 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -476.682890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.682890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.517089 (E_RNA) where: Base-Base interactions energy: -363.032 where: short stacking energy: -122.348 Base-Backbone interact. energy: 4.108 local terms energy: -118.592905 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -30.858 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: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -472.182538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.182538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.877672 (E_RNA) where: Base-Base interactions energy: -352.215 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.159 local terms energy: -127.504410 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 7.695 (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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -476.885516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.885516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.470962 (E_RNA) where: Base-Base interactions energy: -356.778 where: short stacking energy: -130.989 Base-Backbone interact. energy: 0.545 local terms energy: -123.237876 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -603.088427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.088427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403614 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.109 local terms energy: -170.484033 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -49.089 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -610.058544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.058544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.173742 (E_RNA) where: Base-Base interactions energy: -456.094 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.014 local terms energy: -154.065608 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -601.572114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.572114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828948 (E_RNA) where: Base-Base interactions energy: -446.055 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.002 local terms energy: -155.771935 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.086 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: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -592.551604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626199 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.011 local terms energy: -154.975151 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -539.672860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.672860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507540 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -143.442 Base-Backbone interact. energy: -0.033 local terms energy: -144.933118 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -543.532947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.216345 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -151.172 Base-Backbone interact. energy: 1.130 local terms energy: -135.803382 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -532.459197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.459197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.103284 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -148.044 Base-Backbone interact. energy: 4.214 local terms energy: -142.128841 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -473.487977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.487977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.687416 (E_RNA) where: Base-Base interactions energy: -360.331 where: short stacking energy: -127.222 Base-Backbone interact. energy: 2.697 local terms energy: -124.391984 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -459.321920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.321920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.239509 (E_RNA) where: Base-Base interactions energy: -339.646 where: short stacking energy: -123.800 Base-Backbone interact. energy: 0.248 local terms energy: -124.841769 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -490.843644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.843644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.499736 (E_RNA) where: Base-Base interactions energy: -359.533 where: short stacking energy: -134.030 Base-Backbone interact. energy: 0.092 local terms energy: -133.058901 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.140238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.140238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.226834 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -171.216 Base-Backbone interact. energy: 0.092 local terms energy: -160.694844 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -604.635343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002984 (E_RNA) where: Base-Base interactions energy: -446.170 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.070 local terms energy: -158.762631 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.374 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -596.355176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728042 (E_RNA) where: Base-Base interactions energy: -449.334 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.240 local terms energy: -147.154486 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -599.471533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.471533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186826 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.002 local terms energy: -157.654595 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -50.097 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -553.005542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.005542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385860 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -155.175 Base-Backbone interact. energy: -1.289 local terms energy: -144.075693 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -40.774 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -536.708823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.708823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.246108 (E_RNA) where: Base-Base interactions energy: -399.636 where: short stacking energy: -147.374 Base-Backbone interact. energy: 1.399 local terms energy: -139.181554 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -506.177178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.177178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458019 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -135.955 Base-Backbone interact. energy: 0.109 local terms energy: -143.457417 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 11.281 (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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -541.811340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.331474 (E_RNA) where: Base-Base interactions energy: -404.363 where: short stacking energy: -146.038 Base-Backbone interact. energy: 2.589 local terms energy: -140.557491 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -42.753 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -504.056066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.056066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832450 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -139.921 Base-Backbone interact. energy: -0.754 local terms energy: -130.102292 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -453.625905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.625905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.964462 (E_RNA) where: Base-Base interactions energy: -352.866 where: short stacking energy: -121.124 Base-Backbone interact. energy: -0.172 local terms energy: -103.926320 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -614.802579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.802579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.887978 (E_RNA) where: Base-Base interactions energy: -447.152 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.001 local terms energy: -167.735094 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -606.333058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.533115 (E_RNA) where: Base-Base interactions energy: -440.496 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.003 local terms energy: -166.033956 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.560 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -599.301072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.540037 (E_RNA) where: Base-Base interactions energy: -445.211 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.055 local terms energy: -154.274248 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -599.860141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.860141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158221 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.006 local terms energy: -155.804420 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.113 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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -550.016398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.016398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.370350 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -149.503 Base-Backbone interact. energy: -1.651 local terms energy: -135.214825 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -40.445 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -560.814675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689663 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -148.524 Base-Backbone interact. energy: 0.751 local terms energy: -149.227942 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -497.557920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.557920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.608436 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -133.133 Base-Backbone interact. energy: -1.197 local terms energy: -125.582757 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -542.831225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.338490 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -149.239 Base-Backbone interact. energy: 1.215 local terms energy: -139.884584 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -513.801121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.801121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.198955 (E_RNA) where: Base-Base interactions energy: -388.262 where: short stacking energy: -138.751 Base-Backbone interact. energy: 5.068 local terms energy: -132.005199 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -37.677 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: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -441.874515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.874515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.394876 (E_RNA) where: Base-Base interactions energy: -330.017 where: short stacking energy: -118.001 Base-Backbone interact. energy: 2.315 local terms energy: -118.692810 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -612.918101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.962803 (E_RNA) where: Base-Base interactions energy: -452.167 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.004 local terms energy: -160.791664 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -608.878349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.878349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.339181 (E_RNA) where: Base-Base interactions energy: -449.403 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.007 local terms energy: -159.929312 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -599.391277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.549037 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.000 local terms energy: -158.533970 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -595.011337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.011337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.170941 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.004 local terms energy: -158.886219 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -552.294515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.294515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.064917 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -151.613 Base-Backbone interact. energy: -2.741 local terms energy: -140.616864 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -541.154583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.757834 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -139.275 Base-Backbone interact. energy: -1.026 local terms energy: -146.039574 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -541.319407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270122 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.388 local terms energy: -133.322041 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -495.453790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.453790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.404094 (E_RNA) where: Base-Base interactions energy: -361.420 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.637 local terms energy: -143.440970 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -517.322837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.904908 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.558 local terms energy: -128.959846 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -436.156319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.156319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.180265 (E_RNA) where: Base-Base interactions energy: -330.636 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.296 local terms energy: -113.248914 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -615.120143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.120143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.351600 (E_RNA) where: Base-Base interactions energy: -443.225 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.004 local terms energy: -172.122673 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -51.567 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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -601.959271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.228007 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.000 local terms energy: -157.568735 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -49.329 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: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -613.322069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.322069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.496141 (E_RNA) where: Base-Base interactions energy: -446.034 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.156 local terms energy: -167.305710 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -565.015302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.015302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.694653 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.549 local terms energy: -142.553862 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -41.612 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -594.635458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.811315 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.001 local terms energy: -159.079540 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -551.041455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.041455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743526 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.909 local terms energy: -140.784321 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -41.363 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -523.691261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.295580 (E_RNA) where: Base-Base interactions energy: -388.280 where: short stacking energy: -137.179 Base-Backbone interact. energy: 1.045 local terms energy: -137.060433 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -515.879955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.879955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.229143 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -137.696 Base-Backbone interact. energy: 0.246 local terms energy: -128.419072 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 1.349 (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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -474.759643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.759643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.256046 (E_RNA) where: Base-Base interactions energy: -352.592 where: short stacking energy: -126.515 Base-Backbone interact. energy: -0.743 local terms energy: -128.921298 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -416.497531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.497531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.842846 (E_RNA) where: Base-Base interactions energy: -320.227 where: short stacking energy: -115.906 Base-Backbone interact. energy: 2.730 local terms energy: -106.345669 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -609.545117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.635613 (E_RNA) where: Base-Base interactions energy: -454.457 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.052 local terms energy: -155.126458 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -608.701273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.701273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.092894 (E_RNA) where: Base-Base interactions energy: -447.960 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.007 local terms energy: -161.125522 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -602.574753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.574753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.165837 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.043 local terms energy: -159.861746 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.998 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -564.333945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.333945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674055 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.761 local terms energy: -148.886836 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -40.526 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -583.039875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.039875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.573112 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.026 local terms energy: -154.077928 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -550.406939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.406939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368426 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -150.055 Base-Backbone interact. energy: -1.494 local terms energy: -135.421610 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -533.379582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.379582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.987481 (E_RNA) where: Base-Base interactions energy: -396.687 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.808 local terms energy: -137.570316 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -506.246628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.246628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.330944 (E_RNA) where: Base-Base interactions energy: -383.906 where: short stacking energy: -142.332 Base-Backbone interact. energy: -0.996 local terms energy: -123.429424 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -482.447077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.447077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722845 (E_RNA) where: Base-Base interactions energy: -370.879 where: short stacking energy: -136.573 Base-Backbone interact. energy: -0.798 local terms energy: -120.045326 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -464.835953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.835953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.032960 (E_RNA) where: Base-Base interactions energy: -349.763 where: short stacking energy: -130.854 Base-Backbone interact. energy: -0.149 local terms energy: -121.230017 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -615.292550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.292550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.613951 (E_RNA) where: Base-Base interactions energy: -452.584 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.239 local terms energy: -162.790981 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -51.607 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: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -610.099212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.099212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.164778 (E_RNA) where: Base-Base interactions energy: -446.265 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.290 local terms energy: -163.609441 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -599.239517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.413800 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.575 local terms energy: -155.918975 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -51.585 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: 97 Temperature: 1.050000 Total energy: -585.145969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373003 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.005 local terms energy: -149.593256 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -548.793068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.793068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878716 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.285 local terms energy: -132.512997 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -39.963 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: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -535.815387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.815387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.603624 (E_RNA) where: Base-Base interactions energy: -398.257 where: short stacking energy: -145.708 Base-Backbone interact. energy: 1.983 local terms energy: -142.937144 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -552.921745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.921745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593840 (E_RNA) where: Base-Base interactions energy: -411.813 where: short stacking energy: -146.233 Base-Backbone interact. energy: 0.624 local terms energy: -142.404907 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -532.652151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.652151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.096382 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.682 local terms energy: -129.234147 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -35.996 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: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -462.782190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.782190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.004882 (E_RNA) where: Base-Base interactions energy: -347.430 where: short stacking energy: -128.691 Base-Backbone interact. energy: 6.918 local terms energy: -130.492834 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -482.154477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.154477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.869482 (E_RNA) where: Base-Base interactions energy: -364.922 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.270 local terms energy: -121.677973 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -617.423831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.423831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.465222 (E_RNA) where: Base-Base interactions energy: -453.066 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.402 local terms energy: -163.997633 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -609.500549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.500549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.664024 (E_RNA) where: Base-Base interactions energy: -442.728 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.332 local terms energy: -166.604466 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.435 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -604.681889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.681889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.995295 (E_RNA) where: Base-Base interactions energy: -442.938 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.013 local terms energy: -162.044161 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -580.660020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.660020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841850 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.337 local terms energy: -150.678357 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -541.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.122719 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -143.319 Base-Backbone interact. energy: 1.315 local terms energy: -147.029980 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -551.099473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.099473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529975 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -147.228 Base-Backbone interact. energy: 1.492 local terms energy: -137.516432 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -560.236521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.835570 (E_RNA) where: Base-Base interactions energy: -419.131 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.019 local terms energy: -141.684925 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -40.464 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -548.386855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.386855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462738 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -151.817 Base-Backbone interact. energy: 0.928 local terms energy: -147.144451 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -491.777016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.777016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.413096 (E_RNA) where: Base-Base interactions energy: -367.192 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.016 local terms energy: -126.205040 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -465.867042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.867042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.967133 (E_RNA) where: Base-Base interactions energy: -357.015 where: short stacking energy: -134.050 Base-Backbone interact. energy: -0.841 local terms energy: -122.111360 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 14.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -618.724335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.724335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.998477 (E_RNA) where: Base-Base interactions energy: -450.449 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.002 local terms energy: -168.547289 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -53.141 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -606.866285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.866285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.982767 (E_RNA) where: Base-Base interactions energy: -452.180 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.043 local terms energy: -154.759887 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -46.850 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -596.222080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.222080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385995 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.001 local terms energy: -152.257270 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -582.686412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.686412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883474 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.013 local terms energy: -150.893204 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -544.517048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.517048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.595062 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.895 local terms energy: -132.067374 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -552.276934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.276934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.991561 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -156.039 Base-Backbone interact. energy: 0.040 local terms energy: -152.551880 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -537.865390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.865390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434750 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -145.981 Base-Backbone interact. energy: -1.305 local terms energy: -134.405683 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -542.043285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.043285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.682123 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.233 local terms energy: -127.501092 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -519.109528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.109528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.199159 (E_RNA) where: Base-Base interactions energy: -378.821 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.107 local terms energy: -142.270752 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -453.701951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.701951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.111511 (E_RNA) where: Base-Base interactions energy: -346.511 where: short stacking energy: -121.553 Base-Backbone interact. energy: -1.173 local terms energy: -114.427193 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 8.410 (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: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -625.378583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.378583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.733801 (E_RNA) where: Base-Base interactions energy: -457.476 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.000 local terms energy: -168.257241 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -602.344157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.554466 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.051 local terms energy: -159.375538 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.084 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -589.391376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.391376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.863199 (E_RNA) where: Base-Base interactions energy: -446.578 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.001 local terms energy: -144.038841 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -594.754868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.557101 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.284 local terms energy: -156.507168 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.060 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -565.044665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.466087 (E_RNA) where: Base-Base interactions energy: -420.011 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.389 local terms energy: -145.065834 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -40.523 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -539.340807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.340807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.777861 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.785 local terms energy: -126.387634 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -34.989 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -538.665620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.665620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.261492 (E_RNA) where: Base-Base interactions energy: -401.375 where: short stacking energy: -151.089 Base-Backbone interact. energy: 1.279 local terms energy: -139.305341 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -539.320154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.723639 (E_RNA) where: Base-Base interactions energy: -407.018 where: short stacking energy: -154.112 Base-Backbone interact. energy: 0.469 local terms energy: -134.042172 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -490.912697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.912697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.369457 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.475 local terms energy: -119.241105 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -35.714 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -458.161336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.161336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.606955 (E_RNA) where: Base-Base interactions energy: -346.953 where: short stacking energy: -129.988 Base-Backbone interact. energy: 0.454 local terms energy: -123.107182 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -618.645302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.645302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.872374 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.239 local terms energy: -166.825220 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -48.888 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -606.926435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.065064 (E_RNA) where: Base-Base interactions energy: -443.058 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.040 local terms energy: -164.624601 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -604.378984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.378984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.498737 (E_RNA) where: Base-Base interactions energy: -452.652 where: short stacking energy: -174.429 Base-Backbone interact. energy: -0.041 local terms energy: -151.805049 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.141 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -611.441502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.441502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.525071 (E_RNA) where: Base-Base interactions energy: -451.980 where: short stacking energy: -175.117 Base-Backbone interact. energy: -0.001 local terms energy: -159.544617 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -565.851658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.851658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.139126 (E_RNA) where: Base-Base interactions energy: -416.899 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.549 local terms energy: -148.691553 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -38.718 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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -555.530883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.530883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.716978 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.650 local terms energy: -125.688441 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -527.355670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.355670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.094047 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.367 local terms energy: -126.989812 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 2.738 (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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -489.099216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.099216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.601374 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -136.437 Base-Backbone interact. energy: 2.093 local terms energy: -119.762232 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -524.191272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.191272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.069406 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -145.573 Base-Backbone interact. energy: 7.524 local terms energy: -139.405500 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -452.161497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.161497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.071586 (E_RNA) where: Base-Base interactions energy: -336.814 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.932 local terms energy: -128.325804 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 13.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -615.430581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.430581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.668263 (E_RNA) where: Base-Base interactions energy: -451.908 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.280 local terms energy: -163.481127 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -604.523354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.604574 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.011 local terms energy: -162.256659 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.081 (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: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -605.745917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962319 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.000 local terms energy: -158.715014 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -602.187544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.187544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.196788 (E_RNA) where: Base-Base interactions energy: -451.352 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.000 local terms energy: -150.990580 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -573.471730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098119 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -161.058 Base-Backbone interact. energy: 0.966 local terms energy: -142.076884 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -552.697185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.441319 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -143.982 Base-Backbone interact. energy: 2.992 local terms energy: -146.060243 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -549.087607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.087607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.705952 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.845 local terms energy: -140.776636 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -500.394502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.394502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.623825 (E_RNA) where: Base-Base interactions energy: -385.526 where: short stacking energy: -133.930 Base-Backbone interact. energy: 0.036 local terms energy: -118.133972 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -34.047 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: 102 Temperature: 1.300000 Total energy: -522.551307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.551307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.956462 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -145.844 Base-Backbone interact. energy: 0.239 local terms energy: -133.544936 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.956 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -437.218494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.218494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.000085 (E_RNA) where: Base-Base interactions energy: -332.793 where: short stacking energy: -126.252 Base-Backbone interact. energy: 2.518 local terms energy: -117.725033 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 10.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -615.386561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.386561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.588845 (E_RNA) where: Base-Base interactions energy: -453.923 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.001 local terms energy: -161.665007 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -51.171 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -606.548342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.642447 (E_RNA) where: Base-Base interactions energy: -451.506 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.000 local terms energy: -155.135885 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -48.651 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: 103 Temperature: 1.000000 Total energy: -589.948052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.948052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284575 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.007 local terms energy: -151.812031 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -598.924961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103863 (E_RNA) where: Base-Base interactions energy: -451.980 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.002 local terms energy: -147.122177 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -560.797129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.544861 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -150.332 Base-Backbone interact. energy: -1.727 local terms energy: -150.032095 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -535.157163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.157163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.247033 (E_RNA) where: Base-Base interactions energy: -383.070 where: short stacking energy: -137.657 Base-Backbone interact. energy: -1.060 local terms energy: -153.117482 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -534.128876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.769947 (E_RNA) where: Base-Base interactions energy: -402.806 where: short stacking energy: -145.271 Base-Backbone interact. energy: 1.395 local terms energy: -137.358026 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -522.479072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.479072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.140824 (E_RNA) where: Base-Base interactions energy: -393.390 where: short stacking energy: -140.120 Base-Backbone interact. energy: 0.620 local terms energy: -132.530837 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -506.116801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.116801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.726247 (E_RNA) where: Base-Base interactions energy: -376.891 where: short stacking energy: -129.310 Base-Backbone interact. energy: -0.308 local terms energy: -131.527227 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -439.540616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.540616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.300468 (E_RNA) where: Base-Base interactions energy: -332.171 where: short stacking energy: -117.334 Base-Backbone interact. energy: 1.889 local terms energy: -120.018408 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 10.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -613.610331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.610331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.664959 (E_RNA) where: Base-Base interactions energy: -452.425 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.000 local terms energy: -161.239561 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.202 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -612.058447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.058447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.410605 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.041 local terms energy: -167.911171 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -605.277390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618696 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.000 local terms energy: -167.592595 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.133 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: 104 Temperature: 1.050000 Total energy: -584.876991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214256 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.124 local terms energy: -149.275374 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -560.452108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.452108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531827 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.711 local terms energy: -143.713211 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -526.223703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.223703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.794820 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -146.851 Base-Backbone interact. energy: -1.216 local terms energy: -128.177650 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -40.271 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -512.373076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.373076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.304395 (E_RNA) where: Base-Base interactions energy: -390.935 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.085 local terms energy: -124.284152 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -520.518089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.518089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.188639 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -149.685 Base-Backbone interact. energy: -1.848 local terms energy: -125.782716 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -443.523554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.523554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.266078 (E_RNA) where: Base-Base interactions energy: -339.092 where: short stacking energy: -124.904 Base-Backbone interact. energy: -0.787 local terms energy: -116.583507 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -475.090841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.090841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.115388 (E_RNA) where: Base-Base interactions energy: -352.013 where: short stacking energy: -133.462 Base-Backbone interact. energy: -0.088 local terms energy: -129.014304 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -34.638 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: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -622.379253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.379253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.786071 (E_RNA) where: Base-Base interactions energy: -453.023 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.043 local terms energy: -169.720424 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -611.372156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.372156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.441382 (E_RNA) where: Base-Base interactions energy: -446.430 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.001 local terms energy: -165.010798 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -602.619978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.619978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859726 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.630 local terms energy: -161.540375 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.535 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -585.100900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642096 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.135 local terms energy: -149.586600 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -560.476291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.275536 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -158.852 Base-Backbone interact. energy: -1.323 local terms energy: -142.628363 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -540.084568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.892441 (E_RNA) where: Base-Base interactions energy: -404.566 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.760 local terms energy: -135.566259 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -516.109220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.109220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.290076 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -141.476 Base-Backbone interact. energy: -1.805 local terms energy: -119.438474 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -37.711 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -527.870992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.870992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748257 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -144.910 Base-Backbone interact. energy: 2.464 local terms energy: -137.650378 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -458.551186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.551186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.507636 (E_RNA) where: Base-Base interactions energy: -331.587 where: short stacking energy: -116.391 Base-Backbone interact. energy: -0.226 local terms energy: -131.020977 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -485.550474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.550474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.057422 (E_RNA) where: Base-Base interactions energy: -360.823 where: short stacking energy: -131.886 Base-Backbone interact. energy: -0.128 local terms energy: -132.106475 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -611.668840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.668840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.340609 (E_RNA) where: Base-Base interactions energy: -443.846 where: short stacking energy: -167.828 Base-Backbone interact. energy: 0.003 local terms energy: -168.498232 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -48.486 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: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -611.373098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.373098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.490875 (E_RNA) where: Base-Base interactions energy: -451.889 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.002 local terms energy: -159.600547 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.580 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -607.760294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.760294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.874032 (E_RNA) where: Base-Base interactions energy: -450.668 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.488 local terms energy: -156.717866 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -589.306024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752656 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.010 local terms energy: -153.186567 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.452 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: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -559.440605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.440605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723809 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.068 local terms energy: -140.310309 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -543.726079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.726079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.504037 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -147.384 Base-Backbone interact. energy: 1.240 local terms energy: -146.523774 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -519.356113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.356113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.728972 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -145.841 Base-Backbone interact. energy: -1.363 local terms energy: -126.088425 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -519.345260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.345260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908579 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -146.871 Base-Backbone interact. energy: -2.070 local terms energy: -126.840166 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -33.626 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: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -493.183208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.183208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.359161 (E_RNA) where: Base-Base interactions energy: -368.646 where: short stacking energy: -130.827 Base-Backbone interact. energy: -0.058 local terms energy: -126.655789 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -433.221428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.221428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.192915 (E_RNA) where: Base-Base interactions energy: -326.307 where: short stacking energy: -122.748 Base-Backbone interact. energy: -0.333 local terms energy: -120.553431 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 13.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -618.585379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.585379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.876465 (E_RNA) where: Base-Base interactions energy: -449.108 where: short stacking energy: -174.472 Base-Backbone interact. energy: -0.290 local terms energy: -169.479278 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -610.895109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.895109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203064 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.240 local terms energy: -165.766159 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -605.190069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.190069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.433157 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.156 local terms energy: -163.678388 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -50.612 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: 107 Temperature: 1.050000 Total energy: -582.571399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781391 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.047 local terms energy: -160.274384 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -568.901035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370513 (E_RNA) where: Base-Base interactions energy: -420.249 where: short stacking energy: -150.863 Base-Backbone interact. energy: 0.040 local terms energy: -149.666984 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -547.844589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.844589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.237315 (E_RNA) where: Base-Base interactions energy: -404.911 where: short stacking energy: -147.260 Base-Backbone interact. energy: 0.071 local terms energy: -143.397241 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -523.640447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.640447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.543672 (E_RNA) where: Base-Base interactions energy: -392.717 where: short stacking energy: -145.242 Base-Backbone interact. energy: -1.588 local terms energy: -134.618376 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -529.751910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.003036 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -134.758 Base-Backbone interact. energy: 1.134 local terms energy: -133.177066 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -476.506641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.506641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.915145 (E_RNA) where: Base-Base interactions energy: -362.723 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.011 local terms energy: -117.812447 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -438.397981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.397981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.685828 (E_RNA) where: Base-Base interactions energy: -322.977 where: short stacking energy: -120.465 Base-Backbone interact. energy: -1.975 local terms energy: -132.733891 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 19.288 (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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -613.211038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.211038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.552277 (E_RNA) where: Base-Base interactions energy: -446.712 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.527 local terms energy: -166.313505 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.781 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: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -609.682198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.682198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.754470 (E_RNA) where: Base-Base interactions energy: -452.003 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.001 local terms energy: -157.750188 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -606.272614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.272614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.331275 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.081 local terms energy: -159.763504 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -596.851001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.161198 (E_RNA) where: Base-Base interactions energy: -448.944 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.000 local terms energy: -148.232816 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.310 (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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -555.238774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.238774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.203116 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -156.237 Base-Backbone interact. energy: -1.094 local terms energy: -145.358941 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -40.618 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: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -553.266850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.266850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.568146 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.869 local terms energy: -145.520435 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -539.346896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.346896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.070438 (E_RNA) where: Base-Base interactions energy: -400.866 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.328 local terms energy: -138.877139 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -525.989549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.989549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.381488 (E_RNA) where: Base-Base interactions energy: -390.516 where: short stacking energy: -140.861 Base-Backbone interact. energy: 0.112 local terms energy: -138.567455 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -449.173460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.173460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.066894 (E_RNA) where: Base-Base interactions energy: -334.774 where: short stacking energy: -124.363 Base-Backbone interact. energy: -0.804 local terms energy: -125.489138 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 11.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -484.426008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.426008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.333924 (E_RNA) where: Base-Base interactions energy: -369.446 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.224 local terms energy: -117.664113 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -619.257349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.257349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.324012 (E_RNA) where: Base-Base interactions energy: -452.263 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.000 local terms energy: -167.060808 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -52.707 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: 109 Temperature: 0.950000 Total energy: -608.547189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.547189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.708903 (E_RNA) where: Base-Base interactions energy: -445.358 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.002 local terms energy: -163.348251 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -49.657 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -603.223290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.480530 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.280 local terms energy: -161.528090 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.680 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -596.373727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637748 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.001 local terms energy: -153.274225 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -540.041223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.041223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829107 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -153.234 Base-Backbone interact. energy: 0.937 local terms energy: -135.560961 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -44.474 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: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -548.114398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.351755 (E_RNA) where: Base-Base interactions energy: -405.732 where: short stacking energy: -151.427 Base-Backbone interact. energy: -1.326 local terms energy: -142.294486 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -41.080 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: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -536.249757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.249757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.700977 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -143.875 Base-Backbone interact. energy: -1.056 local terms energy: -137.115838 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -522.349135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.349135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.096156 (E_RNA) where: Base-Base interactions energy: -377.196 where: short stacking energy: -137.755 Base-Backbone interact. energy: 0.091 local terms energy: -148.534424 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -448.131573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.131573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.446423 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -120.936 Base-Backbone interact. energy: 3.263 local terms energy: -122.505208 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -476.634897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.634897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.852388 (E_RNA) where: Base-Base interactions energy: -358.660 where: short stacking energy: -141.657 Base-Backbone interact. energy: -0.581 local terms energy: -120.611654 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 3.217 (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: 110 Temperature: 0.900000 Total energy: -613.080686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.080686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.283901 (E_RNA) where: Base-Base interactions energy: -457.707 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.000 local terms energy: -155.576601 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -51.722 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -613.030172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.030172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.237491 (E_RNA) where: Base-Base interactions energy: -450.627 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.290 local terms energy: -162.321327 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -614.742986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.742986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.884333 (E_RNA) where: Base-Base interactions energy: -451.246 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.001 local terms energy: -163.636696 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -596.790017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096980 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.001 local terms energy: -157.370604 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -556.878961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.878961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576217 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -151.262 Base-Backbone interact. energy: 1.653 local terms energy: -149.840564 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -42.409 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: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -555.880395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.142623 (E_RNA) where: Base-Base interactions energy: -414.629 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.687 local terms energy: -142.170009 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -527.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.118547 (E_RNA) where: Base-Base interactions energy: -400.671 where: short stacking energy: -142.521 Base-Backbone interact. energy: 1.242 local terms energy: -134.216130 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -539.203657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.203657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.521708 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -148.700 Base-Backbone interact. energy: 2.101 local terms energy: -136.553228 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -496.914185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.914185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.851775 (E_RNA) where: Base-Base interactions energy: -374.122 where: short stacking energy: -145.367 Base-Backbone interact. energy: 3.437 local terms energy: -129.166180 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -39.667 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -435.597223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.597223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.603704 (E_RNA) where: Base-Base interactions energy: -321.267 where: short stacking energy: -117.421 Base-Backbone interact. energy: 0.042 local terms energy: -126.378552 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 12.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -613.619661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.619661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.833483 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.014 local terms energy: -171.509790 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -612.656590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.656590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.827001 (E_RNA) where: Base-Base interactions energy: -452.258 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.411 local terms energy: -160.158292 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -600.651617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.651617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.793817 (E_RNA) where: Base-Base interactions energy: -447.615 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.043 local terms energy: -153.136107 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -586.742133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.742133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.520594 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.335 local terms energy: -151.087429 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.810 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -564.354577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087094 (E_RNA) where: Base-Base interactions energy: -424.167 where: short stacking energy: -157.571 Base-Backbone interact. energy: 0.142 local terms energy: -141.062143 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -41.373 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: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -562.658027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.658027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.329570 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -154.075 Base-Backbone interact. energy: 0.119 local terms energy: -156.411911 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -539.442844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.442844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.999560 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -144.803 Base-Backbone interact. energy: 7.281 local terms energy: -141.276816 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -39.234 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: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -517.270020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.270020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.528437 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -147.751 Base-Backbone interact. energy: 1.881 local terms energy: -135.441504 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 5.258 (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: 111 Temperature: 1.300000 Total energy: -514.311011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.311011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.595859 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -143.379 Base-Backbone interact. energy: 3.746 local terms energy: -129.705853 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -443.704166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.704166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.258564 (E_RNA) where: Base-Base interactions energy: -326.657 where: short stacking energy: -122.175 Base-Backbone interact. energy: 0.815 local terms energy: -127.415990 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 9.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -624.434725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.434725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.517935 (E_RNA) where: Base-Base interactions energy: -450.330 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.001 local terms energy: -174.186955 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -620.558856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.558856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.602376 (E_RNA) where: Base-Base interactions energy: -459.117 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.004 local terms energy: -161.481142 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -603.419109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.419109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747787 (E_RNA) where: Base-Base interactions energy: -445.109 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.005 local terms energy: -158.633881 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -600.898510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042773 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.291 local terms energy: -159.748616 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -573.585253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.712856 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -156.359 Base-Backbone interact. energy: 1.929 local terms energy: -151.533209 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -547.540921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901045 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -153.326 Base-Backbone interact. energy: 7.518 local terms energy: -145.703108 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -519.411893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.411893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.934823 (E_RNA) where: Base-Base interactions energy: -395.173 where: short stacking energy: -137.788 Base-Backbone interact. energy: 0.757 local terms energy: -126.518532 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -530.664798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.241163 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -145.975 Base-Backbone interact. energy: 2.303 local terms energy: -138.355465 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -41.371 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: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -513.387194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.387194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.912463 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -139.426 Base-Backbone interact. energy: -0.279 local terms energy: -123.688081 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -445.006907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.006907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.962494 (E_RNA) where: Base-Base interactions energy: -333.722 where: short stacking energy: -118.931 Base-Backbone interact. energy: -1.065 local terms energy: -122.292363 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 11.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -617.896833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.896833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.048193 (E_RNA) where: Base-Base interactions energy: -444.723 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.124 local terms energy: -173.201103 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -610.211502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.211502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.451471 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.001 local terms energy: -168.453328 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -596.948061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.245342 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.280 local terms energy: -161.978632 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -598.584997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050201 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.615 local terms energy: -154.855320 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.240 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -565.906051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.906051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.254855 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.365 local terms energy: -134.151179 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -557.619897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.619897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213023 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -154.882 Base-Backbone interact. energy: 1.122 local terms energy: -132.874645 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -514.955404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.955404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.736987 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -135.535 Base-Backbone interact. energy: 1.227 local terms energy: -141.008425 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -518.229517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.229517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293053 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -137.012 Base-Backbone interact. energy: 4.830 local terms energy: -146.109211 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -506.692091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.692091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.905851 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -139.527 Base-Backbone interact. energy: 0.778 local terms energy: -139.019986 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -432.003548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.003548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.696216 (E_RNA) where: Base-Base interactions energy: -325.392 where: short stacking energy: -125.505 Base-Backbone interact. energy: -0.880 local terms energy: -117.177227 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -621.642962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.642962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.843332 (E_RNA) where: Base-Base interactions energy: -451.830 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.001 local terms energy: -170.013093 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -621.608015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.608015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.697899 (E_RNA) where: Base-Base interactions energy: -455.575 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.009 local terms energy: -166.113198 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.225 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -601.452988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.452988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558077 (E_RNA) where: Base-Base interactions energy: -449.381 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.000 local terms energy: -152.176782 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.379 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: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -585.820424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.294534 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.001 local terms energy: -138.577085 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -48.536 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -566.725228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.146402 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -155.445 Base-Backbone interact. energy: 1.204 local terms energy: -144.106371 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -40.678 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: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -548.081404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.081404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.819817 (E_RNA) where: Base-Base interactions energy: -402.311 where: short stacking energy: -144.838 Base-Backbone interact. energy: 0.682 local terms energy: -147.189873 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -531.234695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.234695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.476492 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -144.576 Base-Backbone interact. energy: 2.377 local terms energy: -143.932619 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -513.184575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.304632 (E_RNA) where: Base-Base interactions energy: -385.874 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.025 local terms energy: -128.405841 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -516.852453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.852453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.923822 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -138.269 Base-Backbone interact. energy: 0.200 local terms energy: -138.072456 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -440.543071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.543071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.612133 (E_RNA) where: Base-Base interactions energy: -338.068 where: short stacking energy: -121.471 Base-Backbone interact. energy: 0.874 local terms energy: -115.417993 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 12.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -621.372916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.372916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.667662 (E_RNA) where: Base-Base interactions energy: -449.851 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.005 local terms energy: -171.811596 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -607.699755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.699755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.761897 (E_RNA) where: Base-Base interactions energy: -454.144 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.000 local terms energy: -153.617822 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.084 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: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -606.993984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.993984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.420238 (E_RNA) where: Base-Base interactions energy: -443.169 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.001 local terms energy: -164.251049 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -605.148602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.148602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451573 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.001 local terms energy: -159.038752 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -569.560897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.560897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346348 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -153.695 Base-Backbone interact. energy: 2.669 local terms energy: -153.777920 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -39.869 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -541.110106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.110106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.994090 (E_RNA) where: Base-Base interactions energy: -407.831 where: short stacking energy: -149.568 Base-Backbone interact. energy: 0.330 local terms energy: -134.493404 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -40.404 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -529.013390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.013390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.759036 (E_RNA) where: Base-Base interactions energy: -397.680 where: short stacking energy: -143.067 Base-Backbone interact. energy: 3.006 local terms energy: -135.801597 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -531.530822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.530822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.075290 (E_RNA) where: Base-Base interactions energy: -400.776 where: short stacking energy: -136.903 Base-Backbone interact. energy: 6.103 local terms energy: -137.402695 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -501.686110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.686110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.794328 (E_RNA) where: Base-Base interactions energy: -386.297 where: short stacking energy: -137.666 Base-Backbone interact. energy: 4.648 local terms energy: -126.145515 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -438.445262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.445262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.579293 (E_RNA) where: Base-Base interactions energy: -344.658 where: short stacking energy: -121.903 Base-Backbone interact. energy: 1.814 local terms energy: -107.734821 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -619.480345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.480345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.627605 (E_RNA) where: Base-Base interactions energy: -458.977 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.009 local terms energy: -160.641170 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.703 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -600.803689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076527 (E_RNA) where: Base-Base interactions energy: -443.452 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.011 local terms energy: -157.613805 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.841 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -602.439735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.439735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675664 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -164.715 Base-Backbone interact. energy: 1.064 local terms energy: -160.977396 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -590.802082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.802082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964294 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.004 local terms energy: -153.116138 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -567.598648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034334 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.056 local terms energy: -153.888563 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -40.606 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -547.949095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.949095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188635 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -150.738 Base-Backbone interact. energy: 2.240 local terms energy: -142.012307 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -543.059481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.461239 (E_RNA) where: Base-Base interactions energy: -403.899 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.591 local terms energy: -138.971252 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -40.410 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -536.120151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.120151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.677893 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -145.785 Base-Backbone interact. energy: 0.639 local terms energy: -135.395112 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -501.901469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.901469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695820 (E_RNA) where: Base-Base interactions energy: -367.196 where: short stacking energy: -137.182 Base-Backbone interact. energy: 2.065 local terms energy: -139.564728 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -419.913207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.913207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.426687 (E_RNA) where: Base-Base interactions energy: -318.293 where: short stacking energy: -110.305 Base-Backbone interact. energy: -1.185 local terms energy: -115.816775 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 13.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -615.469879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.469879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.621860 (E_RNA) where: Base-Base interactions energy: -458.472 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.002 local terms energy: -157.148023 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.477 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: 117 Temperature: 0.950000 Total energy: -609.628444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.210233 (E_RNA) where: Base-Base interactions energy: -448.314 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.010 local terms energy: -161.886454 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.385 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -592.261698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.261698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.631542 (E_RNA) where: Base-Base interactions energy: -434.104 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.526029 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.215 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: 117 Temperature: 1.050000 Total energy: -600.337247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.337247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.452116 (E_RNA) where: Base-Base interactions energy: -445.665 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.001 local terms energy: -154.785556 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -567.064318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552465 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -157.226 Base-Backbone interact. energy: 3.310 local terms energy: -140.533552 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -41.761 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: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -544.004058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.004058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.542597 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.784 local terms energy: -134.388863 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -36.811 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: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -536.150033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.150033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.261131 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -147.300 Base-Backbone interact. energy: 1.206 local terms energy: -132.865159 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -518.147135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.147135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.810530 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -138.420 Base-Backbone interact. energy: 1.274 local terms energy: -138.553484 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -486.860457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.860457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.561436 (E_RNA) where: Base-Base interactions energy: -369.818 where: short stacking energy: -135.449 Base-Backbone interact. energy: 2.341 local terms energy: -121.084449 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -432.750876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.750876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.919697 (E_RNA) where: Base-Base interactions energy: -322.839 where: short stacking energy: -122.561 Base-Backbone interact. energy: -1.305 local terms energy: -122.776602 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 14.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -609.284853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.284853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.534750 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.241 local terms energy: -161.646063 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -616.655372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.655372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.902591 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.002 local terms energy: -170.918883 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.646096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.646096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.934945 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.023 local terms energy: -157.632116 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.669 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: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -592.227787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.227787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449196 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.002 local terms energy: -158.062591 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -49.549 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -532.331439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.331439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.431584 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -150.759 Base-Backbone interact. energy: 2.245 local terms energy: -134.675350 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -557.297826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.297826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025571 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.410 local terms energy: -136.005592 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -514.707181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.707181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.459260 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -141.807 Base-Backbone interact. energy: -0.249 local terms energy: -136.867263 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -532.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.077116 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -136.718 Base-Backbone interact. energy: 1.733 local terms energy: -143.708841 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -488.867344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.867344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.656930 (E_RNA) where: Base-Base interactions energy: -362.601 where: short stacking energy: -132.964 Base-Backbone interact. energy: -0.029 local terms energy: -134.027182 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 7.790 (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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -428.980842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.980842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.653969 (E_RNA) where: Base-Base interactions energy: -344.068 where: short stacking energy: -132.593 Base-Backbone interact. energy: 6.703 local terms energy: -103.288313 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 11.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -626.725884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.725884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.900203 (E_RNA) where: Base-Base interactions energy: -453.600 where: short stacking energy: -174.866 Base-Backbone interact. energy: -0.001 local terms energy: -173.299758 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.707 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: 119 Temperature: 0.950000 Total energy: -607.049414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.049414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.484659 (E_RNA) where: Base-Base interactions energy: -446.080 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.157 local terms energy: -161.247801 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -597.674955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.039175 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.010 local terms energy: -159.692847 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -587.564939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803829 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.001 local terms energy: -143.778170 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -46.323 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -550.809093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.809093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.045495 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -158.054 Base-Backbone interact. energy: 1.707 local terms energy: -131.182170 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -41.972 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -561.673155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.739814 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -150.940 Base-Backbone interact. energy: 0.351 local terms energy: -149.351054 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -39.225 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -528.202452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.202452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.989355 (E_RNA) where: Base-Base interactions energy: -392.948 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.244 local terms energy: -144.435181 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -478.366764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.366764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.462017 (E_RNA) where: Base-Base interactions energy: -348.240 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.592 local terms energy: -131.630199 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -526.014409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.014409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.560901 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -146.666 Base-Backbone interact. energy: 5.669 local terms energy: -122.567873 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -439.098938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.098938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.365630 (E_RNA) where: Base-Base interactions energy: -332.160 where: short stacking energy: -121.463 Base-Backbone interact. energy: -0.886 local terms energy: -115.365607 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -616.251705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.251705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.438613 (E_RNA) where: Base-Base interactions energy: -455.095 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.002 local terms energy: -161.341979 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -597.886459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962189 (E_RNA) where: Base-Base interactions energy: -443.639 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.002 local terms energy: -154.321153 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -601.172669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429923 (E_RNA) where: Base-Base interactions energy: -445.841 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.002 local terms energy: -155.587580 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -585.627401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.627401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788995 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.001 local terms energy: -155.722792 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -552.776699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.776699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771184 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -155.245 Base-Backbone interact. energy: 3.577 local terms energy: -146.215302 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -551.011291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.011291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.503966 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.391 local terms energy: -138.515996 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -517.814696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.219057 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -143.856 Base-Backbone interact. energy: 3.621 local terms energy: -126.735971 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -36.063 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -499.640173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.640173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.265599 (E_RNA) where: Base-Base interactions energy: -372.693 where: short stacking energy: -133.879 Base-Backbone interact. energy: 2.142 local terms energy: -130.089168 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -528.976158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.839680 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.270 local terms energy: -141.179927 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -37.758 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -438.812448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.812448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.290713 (E_RNA) where: Base-Base interactions energy: -326.124 where: short stacking energy: -123.426 Base-Backbone interact. energy: 1.841 local terms energy: -125.008361 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 10.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -617.125857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.125857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.179846 (E_RNA) where: Base-Base interactions energy: -444.634 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.000 local terms energy: -172.545389 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -610.035312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.035312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.199667 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.001 local terms energy: -165.430031 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -597.684537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.684537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.867796 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.005 local terms energy: -159.362654 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.942 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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -592.732058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.056003 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.000 local terms energy: -160.542986 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -552.207009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.207009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.399153 (E_RNA) where: Base-Base interactions energy: -412.895 where: short stacking energy: -148.888 Base-Backbone interact. energy: 1.466 local terms energy: -141.970486 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -547.117471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.117471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.445113 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.173 local terms energy: -133.603612 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -37.133 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -528.426728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.426728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397829 (E_RNA) where: Base-Base interactions energy: -390.062 where: short stacking energy: -145.277 Base-Backbone interact. energy: 0.410 local terms energy: -139.746079 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -548.217994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775824 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -143.833 Base-Backbone interact. energy: -2.085 local terms energy: -142.600772 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.558 (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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -514.691803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.226912 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -137.826 Base-Backbone interact. energy: 1.132 local terms energy: -125.266373 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -446.212257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.212257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.139511 (E_RNA) where: Base-Base interactions energy: -336.747 where: short stacking energy: -126.755 Base-Backbone interact. energy: 0.280 local terms energy: -119.671878 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -619.214497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.214497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.446400 (E_RNA) where: Base-Base interactions energy: -452.063 where: short stacking energy: -176.392 Base-Backbone interact. energy: -0.123 local terms energy: -167.260909 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -609.454022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.454022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.538815 (E_RNA) where: Base-Base interactions energy: -449.096 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.001 local terms energy: -160.442313 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -610.563379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.028219 (E_RNA) where: Base-Base interactions energy: -447.316 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.000 local terms energy: -164.165477 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -584.910717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075601 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.184 local terms energy: -152.045340 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -47.647 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -560.849626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.849626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773155 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -150.404 Base-Backbone interact. energy: 0.193 local terms energy: -143.789116 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -42.436 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: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -543.119229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069582 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -144.435 Base-Backbone interact. energy: 1.231 local terms energy: -142.476472 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -35.208 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: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -530.859412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.859412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.235835 (E_RNA) where: Base-Base interactions energy: -397.992 where: short stacking energy: -142.454 Base-Backbone interact. energy: -1.606 local terms energy: -134.798789 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -520.050470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.050470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.008926 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -143.103 Base-Backbone interact. energy: 1.793 local terms energy: -133.729058 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -442.179613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.179613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.424122 (E_RNA) where: Base-Base interactions energy: -345.575 where: short stacking energy: -135.979 Base-Backbone interact. energy: -0.707 local terms energy: -110.141712 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 14.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -504.349820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.349820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.914389 (E_RNA) where: Base-Base interactions energy: -369.146 where: short stacking energy: -137.765 Base-Backbone interact. energy: -1.805 local terms energy: -133.963448 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -38.190 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: 123 Temperature: 0.900000 Total energy: -619.213247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.213247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.386129 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.122 local terms energy: -171.081523 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -605.376752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.376752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.498954 (E_RNA) where: Base-Base interactions energy: -448.221 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.002 local terms energy: -157.276087 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -48.982 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -598.578506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.654466 (E_RNA) where: Base-Base interactions energy: -441.540 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.037 local terms energy: -157.077629 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -572.280172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.829252 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -158.618 Base-Backbone interact. energy: 0.898 local terms energy: -141.141249 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -583.364671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.364671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649327 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.003 local terms energy: -156.408030 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -550.594622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.594622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978800 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -157.155 Base-Backbone interact. energy: 4.965 local terms energy: -140.193546 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -528.970077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.970077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.229669 (E_RNA) where: Base-Base interactions energy: -388.708 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.735 local terms energy: -141.786383 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -525.552412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.552412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.895426 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.091 local terms energy: -139.103270 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -450.673130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.673130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.349830 (E_RNA) where: Base-Base interactions energy: -343.539 where: short stacking energy: -133.567 Base-Backbone interact. energy: 5.084 local terms energy: -122.895174 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -38.262 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: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -496.648768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.648768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.837557 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -135.978 Base-Backbone interact. energy: -1.375 local terms energy: -119.046471 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.658161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.658161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.874257 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.002 local terms energy: -165.153571 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -615.414862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.414862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.643302 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.041 local terms energy: -171.032546 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.872 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -598.031539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.031539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.136707 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.171 local terms energy: -155.095211 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.633 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -574.897375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.453397 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.505 local terms energy: -150.579623 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -43.861 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -584.281256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491303 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.174 local terms energy: -147.295161 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -552.066675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.066675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.635151 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.399 local terms energy: -140.947090 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -538.286563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.286563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032721 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.627 local terms energy: -146.770755 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -39.346 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -521.395927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.395927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.651418 (E_RNA) where: Base-Base interactions energy: -384.087 where: short stacking energy: -143.550 Base-Backbone interact. energy: 0.189 local terms energy: -139.753478 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -512.169500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.169500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.909769 (E_RNA) where: Base-Base interactions energy: -373.775 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.870 local terms energy: -138.264681 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -417.113076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.113076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.279046 (E_RNA) where: Base-Base interactions energy: -320.435 where: short stacking energy: -111.647 Base-Backbone interact. energy: 2.243 local terms energy: -110.086524 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 11.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -615.439308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.439308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.531274 (E_RNA) where: Base-Base interactions energy: -450.838 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.041 local terms energy: -164.652835 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.244 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: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -607.960329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.960329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.171583 (E_RNA) where: Base-Base interactions energy: -448.643 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.001 local terms energy: -159.527778 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -611.038838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.038838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.298080 (E_RNA) where: Base-Base interactions energy: -446.852 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.016 local terms energy: -164.429371 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.660 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -584.935357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.935357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.125700 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.000 local terms energy: -156.198640 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -570.588254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001911 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -149.916 Base-Backbone interact. energy: -1.470 local terms energy: -150.628200 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -521.348609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.348609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.145113 (E_RNA) where: Base-Base interactions energy: -387.054 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.961 local terms energy: -134.511755 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -543.539355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.539355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.833348 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -151.366 Base-Backbone interact. energy: 0.248 local terms energy: -132.845877 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -523.562626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.562626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.680648 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -143.796 Base-Backbone interact. energy: 0.087 local terms energy: -131.784907 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -42.045 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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -503.105801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.105801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.657440 (E_RNA) where: Base-Base interactions energy: -379.279 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.025 local terms energy: -127.353143 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 3.552 (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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -402.508218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.508218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.642216 (E_RNA) where: Base-Base interactions energy: -302.553 where: short stacking energy: -108.561 Base-Backbone interact. energy: -0.290 local terms energy: -111.798997 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -617.790844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.790844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.991010 (E_RNA) where: Base-Base interactions energy: -455.112 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.009 local terms energy: -162.869648 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.896 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -607.974608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.974608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151339 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.000 local terms energy: -163.439185 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.306 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -592.434146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664818 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.123 local terms energy: -153.064380 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -46.737 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -606.510484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.510484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.634990 (E_RNA) where: Base-Base interactions energy: -448.575 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.587 local terms energy: -157.473108 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -52.855 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: 126 Temperature: 1.100000 Total energy: -566.862949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.862949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097942 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -155.724 Base-Backbone interact. energy: 3.050 local terms energy: -146.602117 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -43.649 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: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -530.503850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.026421 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.629 local terms energy: -136.494176 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -536.365330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.365330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.225907 (E_RNA) where: Base-Base interactions energy: -395.490 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.824 local terms energy: -141.838592 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -533.820861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.820861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.144754 (E_RNA) where: Base-Base interactions energy: -403.138 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.299 local terms energy: -131.369121 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -420.051415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.051415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.221897 (E_RNA) where: Base-Base interactions energy: -325.067 where: short stacking energy: -121.058 Base-Backbone interact. energy: 0.784 local terms energy: -106.939475 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -504.682854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.682854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271063 (E_RNA) where: Base-Base interactions energy: -367.764 where: short stacking energy: -134.711 Base-Backbone interact. energy: 0.636 local terms energy: -139.142634 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -621.153813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.480874 (E_RNA) where: Base-Base interactions energy: -455.781 where: short stacking energy: -175.243 Base-Backbone interact. energy: -0.156 local terms energy: -165.543461 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -51.269 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -611.570514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.570514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.875817 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.012 local terms energy: -162.178879 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -591.059221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.059221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.541465 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.000 local terms energy: -151.584558 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -47.219 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -608.715496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.715496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858711 (E_RNA) where: Base-Base interactions energy: -442.849 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.238 local terms energy: -165.771046 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -568.831013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123506 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.823 local terms energy: -156.886724 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -40.290 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -553.020123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.020123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227017 (E_RNA) where: Base-Base interactions energy: -415.551 where: short stacking energy: -150.512 Base-Backbone interact. energy: 2.925 local terms energy: -142.551357 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -538.949696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.949696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.427814 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -150.301 Base-Backbone interact. energy: 0.610 local terms energy: -140.143902 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -526.926467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.926467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.982437 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.942 local terms energy: -122.391647 where: bonds (distance) C4'-P energy: -8.719 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -37.935 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: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -414.664414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.664414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.635178 (E_RNA) where: Base-Base interactions energy: -303.420 where: short stacking energy: -108.874 Base-Backbone interact. energy: -1.380 local terms energy: -122.834583 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 12.971 (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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -501.406025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.406025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.671846 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -147.236 Base-Backbone interact. energy: 1.051 local terms energy: -124.060198 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 4.266 (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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -613.083005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.083005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.142731 (E_RNA) where: Base-Base interactions energy: -446.415 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.001 local terms energy: -166.726469 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -617.300246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.300246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.404398 (E_RNA) where: Base-Base interactions energy: -446.702 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.006 local terms energy: -170.695852 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -619.136479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.136479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.334711 (E_RNA) where: Base-Base interactions energy: -447.363 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.001 local terms energy: -171.971031 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -589.469669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633841 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.001 local terms energy: -146.095573 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -544.232976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.045009 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -145.887 Base-Backbone interact. energy: -0.789 local terms energy: -143.642043 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 1.812 (S_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: 128 Temperature: 1.150000 Total energy: -550.281206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.281206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071985 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.894 local terms energy: -148.964916 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -548.178167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.178167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.695625 (E_RNA) where: Base-Base interactions energy: -409.487 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.624 local terms energy: -138.584788 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -533.926384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.926384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.049695 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -144.844 Base-Backbone interact. energy: 0.930 local terms energy: -132.687234 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -39.414 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -518.412294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.412294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.631536 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -134.775 Base-Backbone interact. energy: 0.934 local terms energy: -133.842818 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -434.677809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.677809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.836884 (E_RNA) where: Base-Base interactions energy: -327.623 where: short stacking energy: -129.834 Base-Backbone interact. energy: -0.101 local terms energy: -116.112347 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -619.726250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.726250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.224624 (E_RNA) where: Base-Base interactions energy: -455.329 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.000 local terms energy: -166.252761 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.762770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309366 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.001 local terms energy: -161.562743 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -610.597370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.597370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.907664 (E_RNA) where: Base-Base interactions energy: -448.296 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.001 local terms energy: -162.610650 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -52.106 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -581.327913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.327913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907457 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.217 local terms energy: -143.267668 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -46.078 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -547.099425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.099425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.457280 (E_RNA) where: Base-Base interactions energy: -405.267 where: short stacking energy: -144.605 Base-Backbone interact. energy: -1.100 local terms energy: -144.090095 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -40.265 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -553.258813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593825 (E_RNA) where: Base-Base interactions energy: -411.477 where: short stacking energy: -152.455 Base-Backbone interact. energy: -1.057 local terms energy: -141.060770 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -546.366655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.366655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270005 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -152.398 Base-Backbone interact. energy: 2.499 local terms energy: -137.269632 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -541.655750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.655750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.683635 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -144.269 Base-Backbone interact. energy: 0.500 local terms energy: -139.562896 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -500.886946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.886946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.559272 (E_RNA) where: Base-Base interactions energy: -376.011 where: short stacking energy: -136.805 Base-Backbone interact. energy: 1.318 local terms energy: -131.081546 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -426.273385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.273385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.932068 (E_RNA) where: Base-Base interactions energy: -311.214 where: short stacking energy: -115.231 Base-Backbone interact. energy: 2.028 local terms energy: -128.745570 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 11.659 (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: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -614.671315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.671315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.863137 (E_RNA) where: Base-Base interactions energy: -445.881 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.000 local terms energy: -168.981533 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -611.469657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.469657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.737541 (E_RNA) where: Base-Base interactions energy: -449.122 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.003 local terms energy: -162.613225 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.856633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.432159 (E_RNA) where: Base-Base interactions energy: -433.594 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.005 local terms energy: -159.833631 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -604.267049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306050 (E_RNA) where: Base-Base interactions energy: -444.359 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.001 local terms energy: -159.946026 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -561.427745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.427745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.715637 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.364 local terms energy: -144.546851 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -535.357374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.357374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.047423 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.452 local terms energy: -130.601818 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -546.531747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.531747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.520943 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -152.263 Base-Backbone interact. energy: 0.184 local terms energy: -141.271249 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 2.989 (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: 130 Temperature: 1.250000 Total energy: -550.234603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.511964 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -148.297 Base-Backbone interact. energy: 0.558 local terms energy: -143.337846 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -505.019647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.019647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.538142 (E_RNA) where: Base-Base interactions energy: -380.317 where: short stacking energy: -146.333 Base-Backbone interact. energy: 2.639 local terms energy: -133.860868 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -429.284031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.284031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.872830 (E_RNA) where: Base-Base interactions energy: -325.183 where: short stacking energy: -121.852 Base-Backbone interact. energy: 4.159 local terms energy: -119.848347 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -613.671311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.671311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.783765 (E_RNA) where: Base-Base interactions energy: -456.692 where: short stacking energy: -177.125 Base-Backbone interact. energy: -0.041 local terms energy: -157.050418 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.266 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: 131 Temperature: 0.950000 Total energy: -618.101768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.101768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.463878 (E_RNA) where: Base-Base interactions energy: -452.498 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.046 local terms energy: -166.472816 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -598.852454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.852454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969593 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.002 local terms energy: -161.214707 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.676 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -554.677712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.677712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.034302 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -150.650 Base-Backbone interact. energy: 2.756 local terms energy: -143.468700 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -42.228 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -591.154103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257323 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.123 local terms energy: -153.367920 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -531.634066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.634066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.324285 (E_RNA) where: Base-Base interactions energy: -394.451 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.460 local terms energy: -137.413503 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -35.378 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -526.838482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.838482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.565020 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -138.735 Base-Backbone interact. energy: 0.456 local terms energy: -146.081439 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -40.957 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -504.799654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.799654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.752027 (E_RNA) where: Base-Base interactions energy: -377.303 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.246 local terms energy: -129.202841 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -32.291 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -523.305104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.305104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896740 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -138.855 Base-Backbone interact. energy: 0.057 local terms energy: -138.000322 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -432.974458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.974458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.698993 (E_RNA) where: Base-Base interactions energy: -323.762 where: short stacking energy: -124.386 Base-Backbone interact. energy: -0.643 local terms energy: -126.293671 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 17.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -619.481213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.481213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.625062 (E_RNA) where: Base-Base interactions energy: -456.079 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.000 local terms energy: -163.546086 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.768 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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -613.024922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.024922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.107092 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.001 local terms energy: -166.984914 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -589.734116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.882220 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.045 local terms energy: -156.867925 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -562.594659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164149 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.424 local terms energy: -146.503539 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -38.906 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -592.953277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046004 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.454 local terms energy: -153.180856 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.097 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -552.506622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.506622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.373125 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.483 local terms energy: -142.908586 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -543.070947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.070947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.822690 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.393 local terms energy: -137.544748 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -35.455 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: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -520.334169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.334169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.639858 (E_RNA) where: Base-Base interactions energy: -388.513 where: short stacking energy: -143.256 Base-Backbone interact. energy: 1.337 local terms energy: -137.463977 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -527.625884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.179472 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -150.884 Base-Backbone interact. energy: 1.650 local terms energy: -117.242280 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -433.014297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.014297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.641863 (E_RNA) where: Base-Base interactions energy: -320.380 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.744 local terms energy: -120.517914 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 8.628 (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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -617.012367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.012367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.084479 (E_RNA) where: Base-Base interactions energy: -453.994 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.009 local terms energy: -163.081061 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.399 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: 133 Temperature: 0.950000 Total energy: -579.964199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.964199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301181 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.001 local terms energy: -146.523278 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -46.692 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -598.125533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.125533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.294188 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.001 local terms energy: -156.165361 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -594.337203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.337203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.401388 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.043 local terms energy: -148.316737 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -556.651969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.687046 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -155.988 Base-Backbone interact. energy: 1.853 local terms energy: -137.779745 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -527.195008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.195008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.038651 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -145.308 Base-Backbone interact. energy: 0.941 local terms energy: -114.425035 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -537.180909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.180909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.906526 (E_RNA) where: Base-Base interactions energy: -397.855 where: short stacking energy: -145.687 Base-Backbone interact. energy: -1.520 local terms energy: -138.531899 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -534.111034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.111034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.735523 (E_RNA) where: Base-Base interactions energy: -402.231 where: short stacking energy: -143.934 Base-Backbone interact. energy: 1.105 local terms energy: -133.609018 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -40.107 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: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -518.470436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.470436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.144700 (E_RNA) where: Base-Base interactions energy: -400.858 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.820 local terms energy: -119.466933 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -450.442178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.442178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.638693 (E_RNA) where: Base-Base interactions energy: -343.107 where: short stacking energy: -128.654 Base-Backbone interact. energy: 4.637 local terms energy: -121.168977 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 9.197 (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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -602.147756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.147756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563972 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.001 local terms energy: -154.238317 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -609.603383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.603383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789264 (E_RNA) where: Base-Base interactions energy: -451.637 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.239 local terms energy: -158.856051 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -603.219572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.219572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.619844 (E_RNA) where: Base-Base interactions energy: -442.917 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.009 local terms energy: -160.693879 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -601.640206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.640206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785709 (E_RNA) where: Base-Base interactions energy: -449.854 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.006 local terms energy: -151.926204 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -551.743271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.743271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558630 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -143.794 Base-Backbone interact. energy: -1.261 local terms energy: -141.111506 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -524.918542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.918542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.983349 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -137.789 Base-Backbone interact. energy: -0.321 local terms energy: -140.276159 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -539.009355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.009355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.324076 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -146.990 Base-Backbone interact. energy: 2.126 local terms energy: -125.818587 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -530.975493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.975493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.605947 (E_RNA) where: Base-Base interactions energy: -390.690 where: short stacking energy: -136.510 Base-Backbone interact. energy: -0.329 local terms energy: -140.747578 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -510.664519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.664519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.538600 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -141.206 Base-Backbone interact. energy: -2.012 local terms energy: -131.210631 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -38.144 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: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -422.916224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.916224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.630598 (E_RNA) where: Base-Base interactions energy: -323.174 where: short stacking energy: -119.126 Base-Backbone interact. energy: 0.532 local terms energy: -108.988690 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 8.714 (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: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -609.974664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.974664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252425 (E_RNA) where: Base-Base interactions energy: -450.775 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.331 local terms energy: -159.146176 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.682 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: 135 Temperature: 0.950000 Total energy: -605.673597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.839146 (E_RNA) where: Base-Base interactions energy: -451.034 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.007 local terms energy: -156.853350 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -602.349130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597574 (E_RNA) where: Base-Base interactions energy: -450.237 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.004 local terms energy: -152.356766 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -599.358224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640391 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.003 local terms energy: -162.466405 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -567.301051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989659 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -154.319 Base-Backbone interact. energy: 1.808 local terms energy: -149.896153 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -37.014 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -550.578074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.578074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981866 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -152.532 Base-Backbone interact. energy: 0.656 local terms energy: -138.920674 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -522.308613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.308613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.862524 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.021 local terms energy: -122.928777 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -531.823744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.823744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.329638 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -147.582 Base-Backbone interact. energy: 2.448 local terms energy: -135.735193 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -503.776190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.776190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.171707 (E_RNA) where: Base-Base interactions energy: -385.082 where: short stacking energy: -131.802 Base-Backbone interact. energy: 0.056 local terms energy: -121.538726 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -429.471892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.471892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.995217 (E_RNA) where: Base-Base interactions energy: -328.799 where: short stacking energy: -124.358 Base-Backbone interact. energy: 0.119 local terms energy: -111.314669 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 10.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -613.457816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.457816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.520882 (E_RNA) where: Base-Base interactions energy: -450.772 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.002 local terms energy: -162.747303 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.484 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: 136 Temperature: 0.950000 Total energy: -612.829991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.829991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.968082 (E_RNA) where: Base-Base interactions energy: -452.734 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.041 local terms energy: -160.517306 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -600.203437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.203437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321939 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.002 local terms energy: -159.050608 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -601.066700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.132910 (E_RNA) where: Base-Base interactions energy: -443.649 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -157.482788 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -48.944 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -546.241710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.241710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.003215 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.159 local terms energy: -144.309075 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -554.141831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.141831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739447 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -152.718 Base-Backbone interact. energy: 0.008 local terms energy: -140.567199 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -512.673798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.673798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.683699 (E_RNA) where: Base-Base interactions energy: -393.801 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.710 local terms energy: -119.172205 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -523.199724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.199724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.703104 (E_RNA) where: Base-Base interactions energy: -385.884 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.750 local terms energy: -139.069022 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 2.503 (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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -550.148824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.148824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.099582 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -152.128 Base-Backbone interact. energy: 0.378 local terms energy: -139.838166 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -418.212922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.212922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.021209 (E_RNA) where: Base-Base interactions energy: -321.273 where: short stacking energy: -112.811 Base-Backbone interact. energy: 1.754 local terms energy: -116.502997 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 17.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -622.580368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.580368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.691731 (E_RNA) where: Base-Base interactions energy: -456.104 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.000 local terms energy: -166.587056 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -611.682714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.682714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.995586 (E_RNA) where: Base-Base interactions energy: -446.220 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.239 local terms energy: -165.536552 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -593.614004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.614004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.168805 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.122 local terms energy: -166.549471 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -591.151295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.151295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.466652 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -163.157 Base-Backbone interact. energy: 0.347 local terms energy: -157.846487 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.499 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: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -557.644352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.644352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104389 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -147.809 Base-Backbone interact. energy: -1.600 local terms energy: -141.720955 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -563.941077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.941077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712328 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -154.595 Base-Backbone interact. energy: 0.902 local terms energy: -142.719140 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -39.234 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: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -542.692012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.525896 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -147.269 Base-Backbone interact. energy: 0.639 local terms energy: -132.533949 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -527.683295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.683295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.843460 (E_RNA) where: Base-Base interactions energy: -399.986 where: short stacking energy: -146.682 Base-Backbone interact. energy: 1.184 local terms energy: -130.041413 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -526.530305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.530305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.121239 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.459 local terms energy: -132.051685 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -431.747938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.747938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.288455 (E_RNA) where: Base-Base interactions energy: -324.285 where: short stacking energy: -116.512 Base-Backbone interact. energy: 5.983 local terms energy: -123.986750 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 10.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -626.007581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.007581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.083130 (E_RNA) where: Base-Base interactions energy: -466.166 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.041 local terms energy: -159.875950 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -611.252405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.252405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.341440 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.001 local terms energy: -169.783709 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -48.170 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -608.797151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.797151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848708 (E_RNA) where: Base-Base interactions energy: -443.953 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.041 local terms energy: -164.854738 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -48.175 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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -588.916062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.916062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295947 (E_RNA) where: Base-Base interactions energy: -431.952 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.041 local terms energy: -157.302484 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -562.803082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568457 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -147.595 Base-Backbone interact. energy: -1.201 local terms energy: -141.494015 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -39.559 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -540.335855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.335855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.581498 (E_RNA) where: Base-Base interactions energy: -405.506 where: short stacking energy: -145.070 Base-Backbone interact. energy: 1.170 local terms energy: -136.245287 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -529.837798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.837798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801139 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -144.412 Base-Backbone interact. energy: -0.689 local terms energy: -134.630144 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -38.422 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -533.543020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.543020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.453382 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -148.008 Base-Backbone interact. energy: 0.454 local terms energy: -122.330292 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -502.457660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.457660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.595062 (E_RNA) where: Base-Base interactions energy: -367.453 where: short stacking energy: -125.637 Base-Backbone interact. energy: -0.516 local terms energy: -140.626090 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -465.253106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.253106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.799377 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -135.678 Base-Backbone interact. energy: -0.813 local terms energy: -110.943594 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -621.287728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.287728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.353037 (E_RNA) where: Base-Base interactions energy: -453.460 where: short stacking energy: -175.040 Base-Backbone interact. energy: -0.157 local terms energy: -168.166485 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.065 (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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -607.301306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.301306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407196 (E_RNA) where: Base-Base interactions energy: -452.679 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.216 local terms energy: -154.511726 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -602.914436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.914436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.138285 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.001 local terms energy: -161.959023 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -49.690 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -563.775355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.775355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947674 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -158.697 Base-Backbone interact. energy: -1.143 local terms energy: -137.834528 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -589.933577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257868 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.001 local terms energy: -153.147024 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.747 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: 139 Temperature: 1.150000 Total energy: -553.893459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.893459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.362375 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.682 local terms energy: -133.578907 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -40.599 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -517.416823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.416823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.110956 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.307 local terms energy: -136.850713 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -40.074 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: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -515.444812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.444812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.641709 (E_RNA) where: Base-Base interactions energy: -391.455 where: short stacking energy: -146.056 Base-Backbone interact. energy: 0.056 local terms energy: -125.242649 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -522.061393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.061393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.953431 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.535 local terms energy: -140.973223 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -478.799599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.799599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.024389 (E_RNA) where: Base-Base interactions energy: -374.149 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.048 local terms energy: -110.827619 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 6.225 (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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -617.897922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.897922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.937246 (E_RNA) where: Base-Base interactions energy: -451.643 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.001 local terms energy: -166.292825 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -614.162083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.162083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.500382 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.001 local terms energy: -166.558920 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -605.075016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.075016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.177595 (E_RNA) where: Base-Base interactions energy: -453.512 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.001 local terms energy: -151.852018 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -575.648166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.896667 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.158 local terms energy: -145.336202 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -571.909405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.246939 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.594 local terms energy: -146.983422 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -579.048152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.048152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101819 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.003 local terms energy: -140.902013 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -538.383162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.585297 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.206 local terms energy: -131.639807 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -532.710252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716140 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -141.751 Base-Backbone interact. energy: -1.556 local terms energy: -151.852095 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -41.726 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -513.403160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.403160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.913488 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -139.910 Base-Backbone interact. energy: 2.087 local terms energy: -124.330967 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -497.487981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.487981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.563164 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -136.979 Base-Backbone interact. energy: 0.300 local terms energy: -139.651879 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -624.614642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.614642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.731680 (E_RNA) where: Base-Base interactions energy: -463.335 where: short stacking energy: -180.594 Base-Backbone interact. energy: -0.001 local terms energy: -161.394879 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.254 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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -610.744659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.744659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.930998 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.041 local terms energy: -171.368072 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -606.304976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.304976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.601228 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.001 local terms energy: -162.392075 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.478 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -575.466004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.466004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.163679 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.682 local terms energy: -147.603954 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -568.142004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.142004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092771 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.818 local terms energy: -156.572680 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -579.859854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950068 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.022 local terms energy: -142.283745 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -544.107834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.107834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.701029 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -146.919 Base-Backbone interact. energy: 2.937 local terms energy: -145.527591 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -534.059962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.054103 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -145.687 Base-Backbone interact. energy: 2.493 local terms energy: -132.741450 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -499.647790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.647790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.523416 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -130.995 Base-Backbone interact. energy: -0.082 local terms energy: -130.497585 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 4.876 (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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -487.885231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.614608 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -135.391 Base-Backbone interact. energy: -0.890 local terms energy: -125.216734 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -619.342050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.342050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.633181 (E_RNA) where: Base-Base interactions energy: -450.690 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.000 local terms energy: -168.942904 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -51.071 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -614.430681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.430681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.846595 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.043 local terms energy: -173.138195 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.348 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -608.176971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.176971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.308709 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.002 local terms energy: -166.693370 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -565.507818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812809 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -152.190 Base-Backbone interact. energy: 0.956 local terms energy: -149.675229 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -585.921264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.921264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.276013 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.000 local terms energy: -151.990906 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -50.067 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -557.475677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.475677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.145848 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -152.668 Base-Backbone interact. energy: 0.327 local terms energy: -146.177517 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -531.017906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.017906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868313 (E_RNA) where: Base-Base interactions energy: -392.497 where: short stacking energy: -143.885 Base-Backbone interact. energy: 2.231 local terms energy: -141.601562 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -532.753570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.753570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.617236 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.620 local terms energy: -135.628638 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.361 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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -492.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285870 (E_RNA) where: Base-Base interactions energy: -377.929 where: short stacking energy: -136.963 Base-Backbone interact. energy: -1.110 local terms energy: -119.246790 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 5.634 (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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -511.624526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.624526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178271 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -139.318 Base-Backbone interact. energy: 0.712 local terms energy: -141.789574 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -619.359581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.359581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.397173 (E_RNA) where: Base-Base interactions energy: -454.215 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.041 local terms energy: -165.140408 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.298 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -608.453754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.453754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.605572 (E_RNA) where: Base-Base interactions energy: -454.246 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.001 local terms energy: -154.358669 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -604.467036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.467036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825792 (E_RNA) where: Base-Base interactions energy: -448.321 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.000 local terms energy: -156.504554 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -605.472711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.472711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.901735 (E_RNA) where: Base-Base interactions energy: -441.114 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.001 local terms energy: -164.787247 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -51.295 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -561.552780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.552780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979489 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -147.414 Base-Backbone interact. energy: -0.421 local terms energy: -136.648487 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -543.885551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.182221 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.461 local terms energy: -150.661586 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -535.287737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.287737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.510477 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.431 local terms energy: -131.262573 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -517.629961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.629961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.136903 (E_RNA) where: Base-Base interactions energy: -396.299 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.383 local terms energy: -126.455552 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -486.281953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.281953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.282986 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -143.972 Base-Backbone interact. energy: 3.749 local terms energy: -115.471858 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -508.213504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.213504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.726600 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -128.473 Base-Backbone interact. energy: 1.881 local terms energy: -138.714430 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -620.448915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.448915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.941151 (E_RNA) where: Base-Base interactions energy: -457.307 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.123 local terms energy: -163.510616 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -611.435468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.435468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.508033 (E_RNA) where: Base-Base interactions energy: -441.432 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.001 local terms energy: -170.074952 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -51.154 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: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -605.086881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185105 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.001 local terms energy: -161.216402 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -592.640630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.640630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019616 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.009 local terms energy: -158.616233 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.489 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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -555.045077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.045077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.214409 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.840 local terms energy: -147.590539 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -554.445835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220902 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.838 local terms energy: -151.312056 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 1.775 (S_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: 144 Temperature: 1.200000 Total energy: -535.870004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.870004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.084806 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.432 local terms energy: -139.991361 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -40.509 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: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -525.481669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.481669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.789853 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -145.726 Base-Backbone interact. energy: 0.017 local terms energy: -126.945813 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -37.349 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: 144 Temperature: 1.300000 Total energy: -521.678923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.678923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.259155 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -131.233 Base-Backbone interact. energy: -0.169 local terms energy: -138.211275 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -41.548 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: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -490.309657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.309657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.817384 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -135.805 Base-Backbone interact. energy: -1.094 local terms energy: -120.276084 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -621.430863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.430863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.688218 (E_RNA) where: Base-Base interactions energy: -449.641 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.042 local terms energy: -172.005051 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -617.696830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.696830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.793895 (E_RNA) where: Base-Base interactions energy: -456.999 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.041 local terms energy: -160.753423 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.528 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: 145 Temperature: 1.000000 Total energy: -601.880539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340109 (E_RNA) where: Base-Base interactions energy: -436.438 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.000 local terms energy: -165.901906 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -47.888 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -563.163872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.163872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.749038 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.164 local terms energy: -148.737168 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -40.904 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: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -583.349418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.349418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599606 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.008 local terms energy: -145.515838 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -50.023 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: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -551.775548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.775548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.421676 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.203 local terms energy: -138.192374 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -548.177388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.177388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.872690 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.875 local terms energy: -140.535513 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -520.519444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.519444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.127717 (E_RNA) where: Base-Base interactions energy: -390.383 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.029 local terms energy: -134.715742 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -538.916743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.700938 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -138.929 Base-Backbone interact. energy: 0.812 local terms energy: -137.328997 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -39.729 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -478.965619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.965619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.734304 (E_RNA) where: Base-Base interactions energy: -356.236 where: short stacking energy: -127.014 Base-Backbone interact. energy: -0.102 local terms energy: -131.101984 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -616.167205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.167205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.195098 (E_RNA) where: Base-Base interactions energy: -451.419 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.001 local terms energy: -164.774881 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -612.704450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.704450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.847208 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -169.645 Base-Backbone interact. energy: 0.259 local terms energy: -168.621651 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.881 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -604.402875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.402875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.666478 (E_RNA) where: Base-Base interactions energy: -438.044 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.164 local terms energy: -166.457664 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -575.943281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.275493 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -157.038 Base-Backbone interact. energy: 0.132 local terms energy: -147.306177 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -560.622540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.622540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074440 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.575 local terms energy: -142.950464 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -40.253 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -593.035759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.229536 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.001 local terms energy: -152.582321 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -517.259746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.259746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.199724 (E_RNA) where: Base-Base interactions energy: -383.901 where: short stacking energy: -130.271 Base-Backbone interact. energy: -1.094 local terms energy: -134.205381 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -521.162676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.162676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.402637 (E_RNA) where: Base-Base interactions energy: -385.798 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.060 local terms energy: -136.544657 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -38.828 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -498.436394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.436394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.348862 (E_RNA) where: Base-Base interactions energy: -380.822 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.172 local terms energy: -124.354584 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 6.912 (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: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -520.073747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.073747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.246206 (E_RNA) where: Base-Base interactions energy: -389.591 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.596 local terms energy: -131.059606 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -37.649 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -611.219357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.219357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.352827 (E_RNA) where: Base-Base interactions energy: -458.471 where: short stacking energy: -175.903 Base-Backbone interact. energy: -0.123 local terms energy: -152.759798 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.721 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -615.116153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.116153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.431901 (E_RNA) where: Base-Base interactions energy: -445.205 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.002 local terms energy: -170.224941 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.874 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: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -609.664482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.664482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914733 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.000 local terms energy: -166.893215 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -577.322719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.322719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704219 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -157.193 Base-Backbone interact. energy: 0.192 local terms energy: -153.474171 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -561.873422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.873422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.826676 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.607 local terms energy: -149.657899 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -584.762762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.762762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061395 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.328 local terms energy: -153.694695 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -557.364534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.364534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.832248 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -158.422 Base-Backbone interact. energy: 0.951 local terms energy: -139.232222 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -39.020 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -515.113056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.113056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.924121 (E_RNA) where: Base-Base interactions energy: -375.099 where: short stacking energy: -134.598 Base-Backbone interact. energy: 3.246 local terms energy: -147.070998 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -500.240284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.071991 (E_RNA) where: Base-Base interactions energy: -378.508 where: short stacking energy: -140.911 Base-Backbone interact. energy: 2.554 local terms energy: -129.118326 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -511.340973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.340973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.494455 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -139.507 Base-Backbone interact. energy: 0.462 local terms energy: -121.252262 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -39.118 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -616.219947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.219947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.437030 (E_RNA) where: Base-Base interactions energy: -452.950 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.041 local terms energy: -164.217362 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -601.896403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.896403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.090450 (E_RNA) where: Base-Base interactions energy: -444.713 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.249 local terms energy: -157.128375 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.236 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: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -606.973102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.973102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.274822 (E_RNA) where: Base-Base interactions energy: -442.131 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.001 local terms energy: -165.142732 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -569.414013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216892 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.982 local terms energy: -151.375036 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -580.047737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444953 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.002 local terms energy: -139.237637 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -562.424665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.424665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765210 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -155.622 Base-Backbone interact. energy: 0.218 local terms energy: -133.848364 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -41.607 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: 148 Temperature: 1.200000 Total energy: -529.983870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.983870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.431868 (E_RNA) where: Base-Base interactions energy: -393.708 where: short stacking energy: -145.159 Base-Backbone interact. energy: 2.033 local terms energy: -138.756303 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -40.272 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: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -538.105186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.791403 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -147.031 Base-Backbone interact. energy: -1.602 local terms energy: -146.261137 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -513.171765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.171765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.424300 (E_RNA) where: Base-Base interactions energy: -375.044 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.560 local terms energy: -139.820523 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 2.253 (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: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -483.444989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.444989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.639788 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.476 local terms energy: -123.513226 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 10.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -622.858549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.858549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.122784 (E_RNA) where: Base-Base interactions energy: -455.429 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.041 local terms energy: -167.688120 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -609.195134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.195134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.397293 (E_RNA) where: Base-Base interactions energy: -447.370 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.041 local terms energy: -161.986072 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -607.571624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.686222 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.000 local terms energy: -163.470836 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -50.263 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: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -592.198502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504103 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.005 local terms energy: -157.616546 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -47.511 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: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -564.084305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.084305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.306861 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -154.221 Base-Backbone interact. energy: -1.253 local terms energy: -150.610455 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -552.904389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.904389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.582050 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -153.491 Base-Backbone interact. energy: 1.089 local terms energy: -137.403336 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -522.197421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.197421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.661351 (E_RNA) where: Base-Base interactions energy: -381.738 where: short stacking energy: -134.750 Base-Backbone interact. energy: -1.335 local terms energy: -141.587979 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -539.248721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556660 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.527 local terms energy: -134.162784 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -500.164213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.164213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.174049 (E_RNA) where: Base-Base interactions energy: -377.768 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.382 local terms energy: -126.024053 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -36.018 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -474.796819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.796819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.560522 (E_RNA) where: Base-Base interactions energy: -365.542 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.186 local terms energy: -119.832321 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 10.764 (S_DIST_RNA) chem. 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: -619.922664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.922664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.969745 (E_RNA) where: Base-Base interactions energy: -453.384 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.000 local terms energy: -166.585678 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -47.493 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: 150 Temperature: 0.950000 Total energy: -611.601808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.601808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.048448 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -175.409 Base-Backbone interact. energy: -0.002 local terms energy: -168.028906 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -593.634182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741193 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.002 local terms energy: -152.212394 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -605.139418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.139418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280823 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.009 local terms energy: -162.660461 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -564.528232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.528232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729831 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.728 local terms energy: -156.523494 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -42.547 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: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -529.841558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.841558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.033354 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -144.503 Base-Backbone interact. energy: 0.413 local terms energy: -132.734471 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -553.454664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866681 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -149.156 Base-Backbone interact. energy: 0.730 local terms energy: -140.992123 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -526.334454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.334454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.594542 (E_RNA) where: Base-Base interactions energy: -386.808 where: short stacking energy: -141.444 Base-Backbone interact. energy: 1.824 local terms energy: -141.610448 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -479.127458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.127458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.429853 (E_RNA) where: Base-Base interactions energy: -357.881 where: short stacking energy: -128.677 Base-Backbone interact. energy: -0.105 local terms energy: -123.444487 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -494.333287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.333287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.683394 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -136.272 Base-Backbone interact. energy: 0.148 local terms energy: -129.374011 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -612.916122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.916122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.105713 (E_RNA) where: Base-Base interactions energy: -446.142 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.001 local terms energy: -166.962647 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.106 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -611.542835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.883321 (E_RNA) where: Base-Base interactions energy: -448.386 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.001 local terms energy: -163.496530 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.373763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511820 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.346 local terms energy: -156.088429 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -576.543977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.543977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.742571 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.163 local terms energy: -145.061150 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -601.312048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.560889 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.000 local terms energy: -164.540306 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.798 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -553.879033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.381396 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -151.451 Base-Backbone interact. energy: -1.039 local terms energy: -148.166222 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -538.260406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.260406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.246578 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.005 local terms energy: -147.560229 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -539.685091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.685091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.500695 (E_RNA) where: Base-Base interactions energy: -408.290 where: short stacking energy: -148.329 Base-Backbone interact. energy: 0.865 local terms energy: -133.075383 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -41.487 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -473.814744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.814744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.655579 (E_RNA) where: Base-Base interactions energy: -349.451 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.662 local terms energy: -130.933229 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -472.493758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.493758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.210447 (E_RNA) where: Base-Base interactions energy: -367.764 where: short stacking energy: -129.526 Base-Backbone interact. energy: -0.975 local terms energy: -106.471614 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -623.323163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.323163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.699234 (E_RNA) where: Base-Base interactions energy: -459.028 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.123 local terms energy: -164.548872 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.832 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -601.949912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.949912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281189 (E_RNA) where: Base-Base interactions energy: -451.790 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.042 local terms energy: -150.449212 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -576.142871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.643379 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.978 local terms energy: -145.921853 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -591.117085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.117085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515522 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.002 local terms energy: -154.878164 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -48.049 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: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -596.486847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249258 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.292 local terms energy: -158.639032 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -552.901329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.177058 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -153.488 Base-Backbone interact. energy: 0.537 local terms energy: -135.135862 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -41.899 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: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -549.056152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.056152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931876 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -144.813 Base-Backbone interact. energy: 1.183 local terms energy: -146.901821 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -524.831189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.831189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.349651 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.619 local terms energy: -127.480851 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -501.095851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.701981 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -130.749 Base-Backbone interact. energy: -0.261 local terms energy: -125.050597 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -473.978142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.978142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.775229 (E_RNA) where: Base-Base interactions energy: -354.274 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.622 local terms energy: -125.879648 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -39.060 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: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -618.813600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.813600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.871137 (E_RNA) where: Base-Base interactions energy: -451.377 where: short stacking energy: -174.670 Base-Backbone interact. energy: -0.003 local terms energy: -167.491064 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.050 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -601.653984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.653984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745963 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.002 local terms energy: -160.052198 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.088 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -578.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.909089 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -160.264 Base-Backbone interact. energy: 1.988 local terms energy: -157.584445 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -40.054 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: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -598.209095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455091 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.005 local terms energy: -154.170581 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -597.019167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.104531 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.001 local terms energy: -156.284427 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -544.855736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.855736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.375734 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -145.764 Base-Backbone interact. energy: 2.375 local terms energy: -140.717340 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -39.114 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -528.017121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.017121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.736176 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -142.694 Base-Backbone interact. energy: 0.810 local terms energy: -136.996272 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -524.148321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.148321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.003736 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -142.618 Base-Backbone interact. energy: 0.859 local terms energy: -134.258497 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -37.608 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: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -511.322563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.322563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.691508 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -140.109 Base-Backbone interact. energy: 6.439 local terms energy: -136.381783 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -471.647227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.647227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.891895 (E_RNA) where: Base-Base interactions energy: -355.319 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.288 local terms energy: -118.712212 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -620.375822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.375822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.672501 (E_RNA) where: Base-Base interactions energy: -459.680 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.000 local terms energy: -160.992476 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.736 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -615.066493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.066493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.226729 (E_RNA) where: Base-Base interactions energy: -450.996 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.001 local terms energy: -164.229374 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -602.105087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.453517 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.008 local terms energy: -158.965386 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -570.958968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568367 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.510 local terms energy: -145.251777 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -561.598413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.598413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821261 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -151.792 Base-Backbone interact. energy: 0.509 local terms energy: -149.342014 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -578.873521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.873521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149376 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.000 local terms energy: -145.584216 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.078 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -544.792864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.792864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.326660 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -143.796 Base-Backbone interact. energy: -1.104 local terms energy: -137.286903 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -537.940367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.940367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.853397 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.887 local terms energy: -139.069092 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -518.906976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.231820 (E_RNA) where: Base-Base interactions energy: -390.180 where: short stacking energy: -138.958 Base-Backbone interact. energy: 6.308 local terms energy: -136.359785 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -473.373839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.373839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.379020 (E_RNA) where: Base-Base interactions energy: -353.367 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.277 local terms energy: -126.734744 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -617.953995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.953995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.015383 (E_RNA) where: Base-Base interactions energy: -450.504 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.001 local terms energy: -167.510372 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -52.229 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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -606.148594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.148594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290006 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.002 local terms energy: -158.924690 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -599.844225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.844225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.226862 (E_RNA) where: Base-Base interactions energy: -445.348 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.042 local terms energy: -154.837014 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.060 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -568.617874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.617874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530179 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -160.262 Base-Backbone interact. energy: 1.729 local terms energy: -144.309346 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -567.320991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833204 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -160.022 Base-Backbone interact. energy: 1.990 local terms energy: -142.507957 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -578.511154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.292195 (E_RNA) where: Base-Base interactions energy: -417.727 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.320 local terms energy: -161.244948 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -525.941258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.941258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.525128 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -151.209 Base-Backbone interact. energy: -1.514 local terms energy: -120.780335 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -510.922473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.922473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.218331 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -141.965 Base-Backbone interact. energy: -0.791 local terms energy: -119.474456 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -521.561267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.561267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.766848 (E_RNA) where: Base-Base interactions energy: -398.222 where: short stacking energy: -146.927 Base-Backbone interact. energy: 0.378 local terms energy: -124.922664 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -40.098 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: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -487.096544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.096544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.606867 (E_RNA) where: Base-Base interactions energy: -363.763 where: short stacking energy: -132.791 Base-Backbone interact. energy: -0.120 local terms energy: -130.975484 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -618.508219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.508219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.855233 (E_RNA) where: Base-Base interactions energy: -450.436 where: short stacking energy: -175.782 Base-Backbone interact. energy: -0.289 local terms energy: -168.130496 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -47.898 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -616.319121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.319121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.650714 (E_RNA) where: Base-Base interactions energy: -448.571 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.239 local terms energy: -167.840525 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -573.187184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.187184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786004 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.488 local terms energy: -151.841077 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -595.765258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.945573 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.212 local terms energy: -159.893068 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -591.603032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854281 (E_RNA) where: Base-Base interactions energy: -445.050 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.000 local terms energy: -146.803823 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -570.381638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510590 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -152.949 Base-Backbone interact. energy: 1.531 local terms energy: -153.349816 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -539.978144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.978144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.423936 (E_RNA) where: Base-Base interactions energy: -402.641 where: short stacking energy: -143.904 Base-Backbone interact. energy: 1.055 local terms energy: -138.837592 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -522.783358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.783358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.229493 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -145.934 Base-Backbone interact. energy: 0.910 local terms energy: -136.638772 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 3.446 (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: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -532.183306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.183306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820831 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -148.090 Base-Backbone interact. energy: -1.134 local terms energy: -124.819555 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -483.883389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.883389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.575217 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -133.783 Base-Backbone interact. energy: 1.021 local terms energy: -119.194401 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 7.692 (S_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: 157 Temperature: 0.900000 Total energy: -616.229709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.229709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.433294 (E_RNA) where: Base-Base interactions energy: -451.739 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.001 local terms energy: -164.693901 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -50.761 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: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -611.975540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.975540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.197822 (E_RNA) where: Base-Base interactions energy: -449.187 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.239 local terms energy: -162.771655 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -578.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.853970 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.287 local terms energy: -151.566527 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -601.752587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.052628 (E_RNA) where: Base-Base interactions energy: -449.666 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.001 local terms energy: -152.702544 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -585.626141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.626141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844196 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.009 local terms energy: -154.563951 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.340 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: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -562.371926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.198797 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.419 local terms energy: -139.372883 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -549.947823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.947823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834435 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.134 local terms energy: -138.139700 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -40.274 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -536.125267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.125267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.771524 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -149.895 Base-Backbone interact. energy: 2.350 local terms energy: -129.053213 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -39.532 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -502.583701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.583701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.598797 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -130.177 Base-Backbone interact. energy: -1.890 local terms energy: -127.292681 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -478.310050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.310050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.090957 (E_RNA) where: Base-Base interactions energy: -360.406 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.014 local terms energy: -121.670976 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -622.678344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.678344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.794587 (E_RNA) where: Base-Base interactions energy: -455.219 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.001 local terms energy: -167.575170 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -49.323 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -611.580802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.580802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.925609 (E_RNA) where: Base-Base interactions energy: -449.947 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.001 local terms energy: -161.977788 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.529 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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -606.331074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.331074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.631573 (E_RNA) where: Base-Base interactions energy: -450.488 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.000 local terms energy: -156.568393 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -569.930522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974797 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.406 local terms energy: -148.269117 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -583.889810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.094260 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.271 local terms energy: -156.408199 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -539.897507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.897507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.818848 (E_RNA) where: Base-Base interactions energy: -404.712 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.338 local terms energy: -135.768093 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -538.942993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.323886 (E_RNA) where: Base-Base interactions energy: -403.927 where: short stacking energy: -140.310 Base-Backbone interact. energy: 0.170 local terms energy: -135.567680 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -39.000 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: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -529.622217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.622217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399423 (E_RNA) where: Base-Base interactions energy: -394.389 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.315 local terms energy: -135.695428 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -490.424760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.686679 (E_RNA) where: Base-Base interactions energy: -372.304 where: short stacking energy: -133.432 Base-Backbone interact. energy: -0.900 local terms energy: -120.482678 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -486.941947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.941947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.546454 (E_RNA) where: Base-Base interactions energy: -361.177 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.087 local terms energy: -129.283022 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -614.395458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.395458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.577840 (E_RNA) where: Base-Base interactions energy: -448.273 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.004 local terms energy: -166.300838 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -613.076122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.076122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.123323 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.001 local terms energy: -174.382497 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -600.570844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.570844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888389 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.000 local terms energy: -162.330508 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -574.295634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.295634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983457 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -156.872 Base-Backbone interact. energy: 2.287 local terms energy: -148.654370 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -41.371 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: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -587.790905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.790905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036719 (E_RNA) where: Base-Base interactions energy: -433.484 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.008 local terms energy: -154.545017 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.288 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -535.950013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.950013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.979188 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -141.225 Base-Backbone interact. energy: -1.578 local terms energy: -137.528785 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -537.533434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.533434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.854000 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -151.525 Base-Backbone interact. energy: 1.067 local terms energy: -124.408545 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -507.424484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.424484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.237897 (E_RNA) where: Base-Base interactions energy: -379.261 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.249 local terms energy: -132.727915 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 4.813 (S_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: -509.065385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.065385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.604761 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -146.792 Base-Backbone interact. energy: 0.184 local terms energy: -120.603400 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -474.379576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.379576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.947876 (E_RNA) where: Base-Base interactions energy: -356.445 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.014 local terms energy: -121.488529 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -614.637525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.637525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.723954 (E_RNA) where: Base-Base interactions energy: -452.240 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.000 local terms energy: -162.483367 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.945 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -610.068886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.068886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.493268 (E_RNA) where: Base-Base interactions energy: -456.081 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.123 local terms energy: -154.288896 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -577.097164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.097164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.285128 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -155.844 Base-Backbone interact. energy: 1.264 local terms energy: -149.746901 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -594.964022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.964022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480305 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.001 local terms energy: -158.218801 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -549.856928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.856928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.872150 (E_RNA) where: Base-Base interactions energy: -404.044 where: short stacking energy: -151.074 Base-Backbone interact. energy: -1.810 local terms energy: -145.018232 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -592.316130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486316 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.002 local terms energy: -156.317881 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -515.466167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.466167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.431743 (E_RNA) where: Base-Base interactions energy: -388.651 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.620 local terms energy: -132.160410 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. 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: -530.336473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.336473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.358306 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -134.433 Base-Backbone interact. energy: -0.567 local terms energy: -143.319422 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -41.211 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: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -495.170879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.170879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.358162 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.591 local terms energy: -122.670370 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -495.320561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.320561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.216269 (E_RNA) where: Base-Base interactions energy: -381.484 where: short stacking energy: -139.871 Base-Backbone interact. energy: 3.647 local terms energy: -119.378913 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -610.993680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.184912 (E_RNA) where: Base-Base interactions energy: -446.353 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.000 local terms energy: -165.302626 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -609.243199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.243199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.416984 (E_RNA) where: Base-Base interactions energy: -439.363 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.001 local terms energy: -170.052987 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.687 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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -572.040779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.040779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.750929 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.726 local terms energy: -143.781354 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -571.280789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.132974 (E_RNA) where: Base-Base interactions energy: -425.654 where: short stacking energy: -153.502 Base-Backbone interact. energy: -1.688 local terms energy: -144.791841 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -40.026 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: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -590.278895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462312 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.005 local terms energy: -155.390445 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -586.497589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.497589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767963 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.156 local terms energy: -157.635534 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -518.689044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.689044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.241083 (E_RNA) where: Base-Base interactions energy: -380.467 where: short stacking energy: -136.553 Base-Backbone interact. energy: 0.260 local terms energy: -145.899332 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -540.499304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.499304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.229792 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -146.596 Base-Backbone interact. energy: 1.736 local terms energy: -135.846226 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -495.135813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.135813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.980991 (E_RNA) where: Base-Base interactions energy: -381.955 where: short stacking energy: -138.149 Base-Backbone interact. energy: -0.007 local terms energy: -116.018699 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -511.257155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.257155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784164 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -140.968 Base-Backbone interact. energy: 1.843 local terms energy: -126.019621 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -604.650489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.650489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085276 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.003 local terms energy: -161.613894 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -52.229 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -612.026522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.026522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.272663 (E_RNA) where: Base-Base interactions energy: -447.287 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.001 local terms energy: -165.539349 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -572.949277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.949277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.639839 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -148.150 Base-Backbone interact. energy: -0.905 local terms energy: -156.625115 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -565.845690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.243008 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.567 local terms energy: -144.914298 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -588.801578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300240 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.000 local terms energy: -153.059113 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -584.763351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.814045 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.443 local terms energy: -153.877186 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -545.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.137833 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -143.656 Base-Backbone interact. energy: 2.057 local terms energy: -136.825633 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -518.877125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.877125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.096318 (E_RNA) where: Base-Base interactions energy: -394.878 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.388 local terms energy: -126.830566 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -518.480774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.480774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.727294 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.295 local terms energy: -126.086082 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -477.613673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.613673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.178982 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -136.156 Base-Backbone interact. energy: 5.885 local terms energy: -104.038626 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -32.761 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: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -605.952791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.952791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107194 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.000 local terms energy: -166.213200 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -613.420007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.420007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.910571 (E_RNA) where: Base-Base interactions energy: -447.460 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.001 local terms energy: -166.449930 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.813 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: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -576.430386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060369 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.513 local terms energy: -154.194254 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -40.701 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -593.801617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.801617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.168363 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.472 local terms energy: -159.511946 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -51.928 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -564.849267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.849267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768403 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -153.397 Base-Backbone interact. energy: 3.527 local terms energy: -151.904073 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -40.885 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -579.093644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174201 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.001 local terms energy: -145.845508 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.182 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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -544.284370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.284370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.385313 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.204 local terms energy: -142.622009 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -509.296584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.296584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.862434 (E_RNA) where: Base-Base interactions energy: -388.879 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.906 local terms energy: -121.076889 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -523.088827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.088827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.934182 (E_RNA) where: Base-Base interactions energy: -398.908 where: short stacking energy: -149.554 Base-Backbone interact. energy: 2.191 local terms energy: -127.217179 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -481.162628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.162628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.036881 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -126.883 Base-Backbone interact. energy: 0.376 local terms energy: -129.809728 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 5.874 (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: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -610.848439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.848439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.374548 (E_RNA) where: Base-Base interactions energy: -449.896 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.002 local terms energy: -161.476491 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -624.245886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.245886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.428378 (E_RNA) where: Base-Base interactions energy: -457.062 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.003 local terms energy: -167.363235 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -609.145970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.459391 (E_RNA) where: Base-Base interactions energy: -443.538 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.289 local terms energy: -165.631659 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -558.238113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.545119 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.489 local terms energy: -141.963372 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -590.789393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.789393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514223 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.002 local terms energy: -162.403498 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.553 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -556.540799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.540799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.005834 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -149.046 Base-Backbone interact. energy: 1.719 local terms energy: -147.525574 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -529.697152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.094601 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -148.437 Base-Backbone interact. energy: 2.377 local terms energy: -138.790782 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -534.104693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.104693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594014 (E_RNA) where: Base-Base interactions energy: -399.759 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.963 local terms energy: -134.872205 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -518.278145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.278145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.352613 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -140.006 Base-Backbone interact. energy: 1.616 local terms energy: -124.392688 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -476.866659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.866659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.526756 (E_RNA) where: Base-Base interactions energy: -369.166 where: short stacking energy: -139.323 Base-Backbone interact. energy: 1.315 local terms energy: -111.675233 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -613.664139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.664139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.850780 (E_RNA) where: Base-Base interactions energy: -447.664 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.004 local terms energy: -166.182578 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -608.679429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.679429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.962164 (E_RNA) where: Base-Base interactions energy: -447.219 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.306 local terms energy: -161.436986 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -610.385658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.385658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.845446 (E_RNA) where: Base-Base interactions energy: -438.643 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.003 local terms energy: -172.199594 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -51.177 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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -591.133455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336661 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.004 local terms energy: -154.617118 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -568.514770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.514770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729285 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -147.674 Base-Backbone interact. energy: -1.036 local terms energy: -152.203844 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -546.936528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.936528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.185411 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -143.524 Base-Backbone interact. energy: 0.105 local terms energy: -138.995085 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -39.362 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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -548.663052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.747547 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.866 local terms energy: -146.570893 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -518.545155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.545155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.133955 (E_RNA) where: Base-Base interactions energy: -381.937 where: short stacking energy: -138.423 Base-Backbone interact. energy: -2.624 local terms energy: -137.573031 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 3.589 (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: 165 Temperature: 1.300000 Total energy: -535.065361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.457935 (E_RNA) where: Base-Base interactions energy: -390.716 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.413 local terms energy: -147.328426 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -470.995112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.995112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.248462 (E_RNA) where: Base-Base interactions energy: -374.053 where: short stacking energy: -128.414 Base-Backbone interact. energy: -0.718 local terms energy: -98.477152 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -9.782 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -615.996875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.996875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.226444 (E_RNA) where: Base-Base interactions energy: -448.702 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.042 local terms energy: -167.482811 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -613.862168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.862168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.014822 (E_RNA) where: Base-Base interactions energy: -450.765 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.000 local terms energy: -163.249145 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -50.338 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -606.919163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.919163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.406495 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.042 local terms energy: -164.673735 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -603.552375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127555 (E_RNA) where: Base-Base interactions energy: -445.859 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.002 local terms energy: -158.266339 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -550.095743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.546923 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -140.997 Base-Backbone interact. energy: 2.294 local terms energy: -152.420808 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -545.590826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.270042 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -149.251 Base-Backbone interact. energy: 0.365 local terms energy: -148.072624 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -550.457668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.457668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259993 (E_RNA) where: Base-Base interactions energy: -400.508 where: short stacking energy: -151.415 Base-Backbone interact. energy: -2.378 local terms energy: -148.374185 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -517.949277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.949277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.390112 (E_RNA) where: Base-Base interactions energy: -391.235 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.366 local terms energy: -127.789369 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -41.090 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -516.871463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.871463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.359306 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -139.685 Base-Backbone interact. energy: 4.353 local terms energy: -136.663171 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -472.633862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.633862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.863769 (E_RNA) where: Base-Base interactions energy: -351.760 where: short stacking energy: -133.923 Base-Backbone interact. energy: -0.096 local terms energy: -126.008173 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -616.694473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.694473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.034156 (E_RNA) where: Base-Base interactions energy: -448.055 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.000 local terms energy: -168.978628 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -611.061932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.061932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.155142 (E_RNA) where: Base-Base interactions energy: -446.299 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.156 local terms energy: -164.699836 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -604.801764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.801764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.947022 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.000 local terms energy: -165.930557 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -600.672032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.672032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.393800 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.211 local terms energy: -161.578910 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -547.409751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.409751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.956887 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.821 local terms energy: -134.643095 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -545.658562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479171 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -146.272 Base-Backbone interact. energy: 1.402 local terms energy: -133.975952 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -38.983 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -541.944619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.944619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844550 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -149.220 Base-Backbone interact. energy: 4.657 local terms energy: -139.303160 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -39.951 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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -535.976600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.976600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.525783 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.521 local terms energy: -138.402752 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -40.652 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -508.755333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.755333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.168873 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.989 local terms energy: -114.938993 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -37.750 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -502.551754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.551754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.625036 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -140.970 Base-Backbone interact. energy: 0.301 local terms energy: -124.605869 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -34.737 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -618.565154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.565154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.675990 (E_RNA) where: Base-Base interactions energy: -452.550 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.001 local terms energy: -166.720321 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -615.178250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.178250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256135 (E_RNA) where: Base-Base interactions energy: -458.560 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.001 local terms energy: -156.694763 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -603.073025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.073025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.161519 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.003 local terms energy: -161.977071 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -595.264902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.560477 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.001 local terms energy: -161.400328 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -49.387 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: 168 Temperature: 1.100000 Total energy: -556.210434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.210434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.921943 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.028 local terms energy: -144.055190 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -38.350 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: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -551.441176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.441176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025939 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -146.745 Base-Backbone interact. energy: 0.167 local terms energy: -136.750709 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -538.194731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.194731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.889002 (E_RNA) where: Base-Base interactions energy: -406.078 where: short stacking energy: -154.275 Base-Backbone interact. energy: 2.321 local terms energy: -135.132158 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -538.338470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.567566 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -151.970 Base-Backbone interact. energy: -1.657 local terms energy: -126.983745 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -519.993330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.993330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.367685 (E_RNA) where: Base-Base interactions energy: -383.872 where: short stacking energy: -135.400 Base-Backbone interact. energy: 0.156 local terms energy: -137.652302 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -490.916882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.916882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.766841 (E_RNA) where: Base-Base interactions energy: -361.331 where: short stacking energy: -137.974 Base-Backbone interact. energy: -3.176 local terms energy: -130.259460 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -620.346134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.346134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.591469 (E_RNA) where: Base-Base interactions energy: -451.993 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.001 local terms energy: -168.673210 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -622.206607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.206607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.331709 (E_RNA) where: Base-Base interactions energy: -459.375 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.000 local terms energy: -162.956283 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.075 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: 169 Temperature: 1.000000 Total energy: -605.972721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.142614 (E_RNA) where: Base-Base interactions energy: -447.651 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.001 local terms energy: -158.491256 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -593.879618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.074444 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.002 local terms energy: -159.519492 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -553.094905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.094905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.514042 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -150.221 Base-Backbone interact. energy: 0.601 local terms energy: -142.959802 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -534.365945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.365945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216698 (E_RNA) where: Base-Base interactions energy: -411.390 where: short stacking energy: -146.260 Base-Backbone interact. energy: 2.329 local terms energy: -126.155341 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -535.941478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.941478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572776 (E_RNA) where: Base-Base interactions energy: -394.104 where: short stacking energy: -145.025 Base-Backbone interact. energy: 2.233 local terms energy: -144.702463 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -519.268119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.268119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.246944 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -144.144 Base-Backbone interact. energy: 2.542 local terms energy: -128.497323 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -547.561112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.583373 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -150.464 Base-Backbone interact. energy: -1.695 local terms energy: -144.351481 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -40.926 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: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -513.714157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.714157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.346232 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -143.093 Base-Backbone interact. energy: -0.700 local terms energy: -120.926183 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -613.274669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.274669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.605577 (E_RNA) where: Base-Base interactions energy: -450.721 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.001 local terms energy: -162.883388 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -608.169584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.169584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553144 (E_RNA) where: Base-Base interactions energy: -448.367 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.001 local terms energy: -160.185188 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.220 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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -603.395275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.395275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.439912 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.001 local terms energy: -160.734278 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -600.522219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.522219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.009200 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.592 local terms energy: -160.856977 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -559.130440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.130440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607954 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -144.015 Base-Backbone interact. energy: 1.650 local terms energy: -139.566428 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -40.169 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -537.947186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.947186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.448028 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.083 local terms energy: -130.587800 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -525.998950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.998950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.603210 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.106 local terms energy: -118.757240 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -39.714 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -505.942032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.942032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.956657 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.382 local terms energy: -117.331517 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -520.062158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.062158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.552235 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -142.658 Base-Backbone interact. energy: 0.502 local terms energy: -121.769630 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -490.736919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.736919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.295968 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.410 local terms energy: -118.845969 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 2.559 (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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -621.691141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.691141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.037525 (E_RNA) where: Base-Base interactions energy: -457.484 where: short stacking energy: -176.930 Base-Backbone interact. energy: -0.002 local terms energy: -164.686035 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -605.355718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.355718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649395 (E_RNA) where: Base-Base interactions energy: -443.071 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.001 local terms energy: -162.576679 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -48.539 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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -609.468900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.468900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.615447 (E_RNA) where: Base-Base interactions energy: -448.059 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.002 local terms energy: -161.554049 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.372 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -601.195043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.195043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500942 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.394 local terms energy: -161.520776 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.704 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: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -560.519697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.752066 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.971 local terms energy: -144.540711 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -537.501825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.001727 (E_RNA) where: Base-Base interactions energy: -398.700 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.028 local terms energy: -144.273953 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -546.824777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.795569 (E_RNA) where: Base-Base interactions energy: -411.247 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.371 local terms energy: -136.549848 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -544.975813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207652 (E_RNA) where: Base-Base interactions energy: -402.242 where: short stacking energy: -142.336 Base-Backbone interact. energy: -1.325 local terms energy: -142.640118 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -508.825027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.825027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.741596 (E_RNA) where: Base-Base interactions energy: -369.684 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.367 local terms energy: -145.690847 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -477.619226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.619226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.584598 (E_RNA) where: Base-Base interactions energy: -359.956 where: short stacking energy: -124.676 Base-Backbone interact. energy: -0.014 local terms energy: -120.614869 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -617.297974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.297974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.456394 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.001 local terms energy: -169.906190 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -622.237842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.237842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.453411 (E_RNA) where: Base-Base interactions energy: -456.335 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.001 local terms energy: -166.591748 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -602.221237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558031 (E_RNA) where: Base-Base interactions energy: -441.414 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.016 local terms energy: -161.127406 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -608.319878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.319878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.715492 (E_RNA) where: Base-Base interactions energy: -452.655 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.042 local terms energy: -156.018681 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -548.203244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.203244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.487315 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -153.612 Base-Backbone interact. energy: 0.422 local terms energy: -137.264787 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 3.284 (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: 172 Temperature: 1.150000 Total energy: -541.357117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.357117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.825415 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -149.123 Base-Backbone interact. energy: 1.895 local terms energy: -136.775365 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -553.083322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.083322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319178 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.320 local terms energy: -146.469075 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -41.674 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -518.051960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.860208 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -134.972 Base-Backbone interact. energy: -0.508 local terms energy: -132.989925 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -507.155489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.155489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.895299 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -146.130 Base-Backbone interact. energy: -1.009 local terms energy: -117.665710 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -506.139230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.139230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.610087 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -136.714 Base-Backbone interact. energy: 2.944 local terms energy: -135.167070 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -614.429730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.429730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.653109 (E_RNA) where: Base-Base interactions energy: -448.323 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.045 local terms energy: -166.285326 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.450 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -610.256469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.256469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.380643 (E_RNA) where: Base-Base interactions energy: -450.897 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.001 local terms energy: -159.482603 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -602.836912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.034185 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.001 local terms energy: -157.550056 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -602.193238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.473257 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.575 local terms energy: -162.706685 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -537.776897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.776897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.249952 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.067 local terms energy: -144.399801 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -550.289392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.289392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.401618 (E_RNA) where: Base-Base interactions energy: -414.503 where: short stacking energy: -156.231 Base-Backbone interact. energy: 2.112 local terms energy: -139.010398 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -527.685802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.685802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.486035 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -142.774 Base-Backbone interact. energy: 1.913 local terms energy: -136.027498 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.417 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -500.904166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.904166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.541859 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -141.821 Base-Backbone interact. energy: 0.823 local terms energy: -123.331308 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -508.952158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.952158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.318429 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -137.805 Base-Backbone interact. energy: 0.228 local terms energy: -129.380838 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -501.287593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.287593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.098456 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -139.064 Base-Backbone interact. energy: -0.678 local terms energy: -125.137815 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 4.811 (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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -613.875687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.875687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.117440 (E_RNA) where: Base-Base interactions energy: -460.811 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.000 local terms energy: -153.324626 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -601.441593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786955 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.011 local terms energy: -161.924800 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -607.737196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.737196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.936661 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.000 local terms energy: -161.534210 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.764 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: 174 Temperature: 1.050000 Total energy: -597.075646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.237659 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.005 local terms energy: -153.308280 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -565.023931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.023931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.682431 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.684 local terms energy: -132.512229 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -537.732604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.732604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.561125 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.073 local terms energy: -136.485488 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -499.526915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.526915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.237989 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.182 local terms energy: -121.919545 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -36.683 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -517.377961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.377961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.699647 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -139.678 Base-Backbone interact. energy: -2.579 local terms energy: -137.255885 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -495.998386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.998386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.609421 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -139.904 Base-Backbone interact. energy: -1.373 local terms energy: -125.580667 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -488.147520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.147520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.485550 (E_RNA) where: Base-Base interactions energy: -360.401 where: short stacking energy: -132.783 Base-Backbone interact. energy: -0.692 local terms energy: -130.392393 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -615.066222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.066222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.506272 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.001 local terms energy: -171.725103 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -614.959538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.959538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.962003 (E_RNA) where: Base-Base interactions energy: -454.998 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.553 local terms energy: -159.411796 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -603.042297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.362619 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.535 local terms energy: -166.232497 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -48.926 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -597.012781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183197 (E_RNA) where: Base-Base interactions energy: -443.087 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.008 local terms energy: -154.610089 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -554.123964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217704 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -149.512 Base-Backbone interact. energy: -1.193 local terms energy: -137.199501 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -39.281 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -534.167908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.167908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.251447 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.154 local terms energy: -135.401662 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 1.084 (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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -524.155769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.894034 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -147.351 Base-Backbone interact. energy: 1.777 local terms energy: -124.033703 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 2.738 (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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -519.406940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.406940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.546426 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -145.788 Base-Backbone interact. energy: 4.238 local terms energy: -126.142526 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -503.988739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.988739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.842342 (E_RNA) where: Base-Base interactions energy: -377.645 where: short stacking energy: -145.802 Base-Backbone interact. energy: -1.782 local terms energy: -127.414436 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -478.694649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.694649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.549057 (E_RNA) where: Base-Base interactions energy: -361.034 where: short stacking energy: -124.057 Base-Backbone interact. energy: 0.466 local terms energy: -118.980227 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -619.801628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.801628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.984231 (E_RNA) where: Base-Base interactions energy: -454.864 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.002 local terms energy: -165.118441 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -47.619 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -615.662667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.662667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.080445 (E_RNA) where: Base-Base interactions energy: -456.051 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.001 local terms energy: -160.142794 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -609.635342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.635342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.952096 (E_RNA) where: Base-Base interactions energy: -453.490 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.000 local terms energy: -156.462190 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -602.602261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.602261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.799112 (E_RNA) where: Base-Base interactions energy: -447.294 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.001 local terms energy: -155.868686 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -567.462171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814752 (E_RNA) where: Base-Base interactions energy: -421.770 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.097 local terms energy: -145.947968 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -41.166 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -539.491192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.491192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.860091 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.578 local terms energy: -122.301514 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -512.968773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.968773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473384 (E_RNA) where: Base-Base interactions energy: -386.843 where: short stacking energy: -138.514 Base-Backbone interact. energy: -1.052 local terms energy: -128.578707 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -537.216126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.216126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.602109 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -146.403 Base-Backbone interact. energy: 1.468 local terms energy: -139.757041 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -502.916239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.916239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.385888 (E_RNA) where: Base-Base interactions energy: -381.701 where: short stacking energy: -139.404 Base-Backbone interact. energy: 0.863 local terms energy: -124.548492 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -487.783876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.783876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.843647 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -139.087 Base-Backbone interact. energy: -0.049 local terms energy: -109.102207 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -34.126 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: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -617.229841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.229841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.460344 (E_RNA) where: Base-Base interactions energy: -452.880 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.001 local terms energy: -164.580096 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.687 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -611.842303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.842303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.923064 (E_RNA) where: Base-Base interactions energy: -456.632 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.003 local terms energy: -155.288817 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.554 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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -618.084913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.084913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.198215 (E_RNA) where: Base-Base interactions energy: -450.136 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.001 local terms energy: -168.061936 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -604.849838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.849838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.980615 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.003 local terms energy: -165.463722 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -570.000988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088126 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.529 local terms energy: -152.688549 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -42.402 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: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -539.209774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.209774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.465011 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -150.742 Base-Backbone interact. energy: 1.631 local terms energy: -135.288179 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -39.493 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -529.146750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.146750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.389120 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.268 local terms energy: -136.441726 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -519.315559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.315559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.135984 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -136.601 Base-Backbone interact. energy: 1.051 local terms energy: -136.213651 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -514.014932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.014932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.878057 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -141.466 Base-Backbone interact. energy: 6.762 local terms energy: -123.899110 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -484.719682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.719682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.751194 (E_RNA) where: Base-Base interactions energy: -376.128 where: short stacking energy: -134.983 Base-Backbone interact. energy: -0.119 local terms energy: -115.503531 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -611.549373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.549373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.682188 (E_RNA) where: Base-Base interactions energy: -447.737 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.001 local terms energy: -163.944696 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.915 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: 178 Temperature: 0.950000 Total energy: -607.350329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.350329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.932145 (E_RNA) where: Base-Base interactions energy: -448.113 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.577 local terms energy: -159.242031 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.048 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -604.675585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914945 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -174.924 Base-Backbone interact. energy: -0.001 local terms energy: -161.268033 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -591.903454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.903454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.231605 (E_RNA) where: Base-Base interactions energy: -440.770 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.000 local terms energy: -151.461553 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.736 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: 178 Temperature: 1.100000 Total energy: -562.348979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.348979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.184244 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.891 local terms energy: -142.712778 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -527.427390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.427390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258184 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -149.893 Base-Backbone interact. energy: 0.563 local terms energy: -139.177932 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -516.728233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.728233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.360794 (E_RNA) where: Base-Base interactions energy: -380.678 where: short stacking energy: -137.224 Base-Backbone interact. energy: 0.049 local terms energy: -140.732016 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -521.225066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.225066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.158482 (E_RNA) where: Base-Base interactions energy: -391.868 where: short stacking energy: -143.668 Base-Backbone interact. energy: -0.396 local terms energy: -129.895216 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -505.287010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.287010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.538856 (E_RNA) where: Base-Base interactions energy: -373.909 where: short stacking energy: -138.458 Base-Backbone interact. energy: 1.250 local terms energy: -134.880499 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -505.055257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.055257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.122214 (E_RNA) where: Base-Base interactions energy: -384.377 where: short stacking energy: -138.031 Base-Backbone interact. energy: 0.005 local terms energy: -122.749530 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -616.000261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.000261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.204849 (E_RNA) where: Base-Base interactions energy: -455.455 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.575 local terms energy: -160.174920 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.774 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -614.303940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.462090 (E_RNA) where: Base-Base interactions energy: -452.123 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.123 local terms energy: -162.216025 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -606.130852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.130852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.437690 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.003 local terms energy: -175.003466 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -564.809020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.809020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290724 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -156.569 Base-Backbone interact. energy: 0.556 local terms energy: -146.777360 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -582.439880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.651408 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.001 local terms energy: -147.167431 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.028 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -556.395458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.395458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.932624 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -162.666 Base-Backbone interact. energy: 0.656 local terms energy: -139.620052 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -42.417 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: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -526.798334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.798334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.706792 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -130.740 Base-Backbone interact. energy: -0.407 local terms energy: -150.977649 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -36.626 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -529.052607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.052607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249422 (E_RNA) where: Base-Base interactions energy: -405.839 where: short stacking energy: -145.838 Base-Backbone interact. energy: 0.387 local terms energy: -125.797627 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -39.680 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -526.242999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.242999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.605290 (E_RNA) where: Base-Base interactions energy: -392.479 where: short stacking energy: -132.850 Base-Backbone interact. energy: -1.429 local terms energy: -132.696769 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -37.983 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -510.149866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.149866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.197222 (E_RNA) where: Base-Base interactions energy: -380.530 where: short stacking energy: -133.499 Base-Backbone interact. energy: -0.222 local terms energy: -130.445717 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -36.871 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: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -620.980269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.980269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.095548 (E_RNA) where: Base-Base interactions energy: -455.121 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.000 local terms energy: -165.973852 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -615.940507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.940507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.045082 (E_RNA) where: Base-Base interactions energy: -450.967 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.731 local terms energy: -164.347824 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -49.245 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: 180 Temperature: 1.000000 Total energy: -602.850030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.850030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145184 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.004 local terms energy: -158.400004 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.854 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -558.059642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.059642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.683942 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -153.882 Base-Backbone interact. energy: 0.338 local terms energy: -143.826093 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -38.530 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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -584.153900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.153900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351232 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.327 local terms energy: -148.645082 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.550 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -552.410979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.895255 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.495 local terms energy: -133.255485 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -531.606574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.606574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.041965 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -145.371 Base-Backbone interact. energy: -0.148 local terms energy: -136.553714 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -515.114228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.114228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.123142 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.339 local terms energy: -127.465459 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -503.106955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.106955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570184 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -136.109 Base-Backbone interact. energy: -0.370 local terms energy: -126.274983 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -500.351590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.351590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.109968 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -134.392 Base-Backbone interact. energy: 0.833 local terms energy: -132.475359 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -614.646669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.646669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.752733 (E_RNA) where: Base-Base interactions energy: -449.690 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.001 local terms energy: -165.062306 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -602.540146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.540146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.986566 (E_RNA) where: Base-Base interactions energy: -443.505 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.790 local terms energy: -158.691715 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -601.317842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.317842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524477 (E_RNA) where: Base-Base interactions energy: -437.494 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.198 local terms energy: -163.832008 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.094 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -604.638921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.638921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921508 (E_RNA) where: Base-Base interactions energy: -445.850 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.300 local terms energy: -158.772271 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -565.754213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.754213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265143 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -162.186 Base-Backbone interact. energy: 1.127 local terms energy: -133.710767 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -41.719 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -542.307414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.307414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.781914 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -145.798 Base-Backbone interact. energy: 3.769 local terms energy: -152.646205 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -39.131 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -543.787870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011252 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.463 local terms energy: -137.540012 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -519.167633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.167633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.201576 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -150.491 Base-Backbone interact. energy: 0.267 local terms energy: -132.197422 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -514.011163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.011163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095979 (E_RNA) where: Base-Base interactions energy: -384.242 where: short stacking energy: -136.245 Base-Backbone interact. energy: 0.086 local terms energy: -132.940022 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -499.373359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.373359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.445178 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -141.642 Base-Backbone interact. energy: -1.379 local terms energy: -141.978450 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -612.734574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.734574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.909568 (E_RNA) where: Base-Base interactions energy: -445.200 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.181 local terms energy: -167.528765 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -608.468801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.687632 (E_RNA) where: Base-Base interactions energy: -450.853 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.002 local terms energy: -157.832370 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.380 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: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -596.688493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.688493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.884250 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.005 local terms energy: -156.203219 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -590.511148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782647 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.000 local terms energy: -151.290815 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.572 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -559.907860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663794 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -159.880 Base-Backbone interact. energy: 3.268 local terms energy: -143.486687 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -524.661942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.661942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.706197 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -144.351 Base-Backbone interact. energy: 1.520 local terms energy: -131.482031 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -526.699807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.699807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070270 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -148.778 Base-Backbone interact. energy: -1.035 local terms energy: -136.097991 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 2.370 (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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -536.413184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.413184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.465831 (E_RNA) where: Base-Base interactions energy: -396.433 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.278 local terms energy: -140.755297 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -39.784 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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -507.642949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.642949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.102460 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -139.838 Base-Backbone interact. energy: -1.375 local terms energy: -132.567129 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -511.081239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.081239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.780890 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -137.787 Base-Backbone interact. energy: -2.790 local terms energy: -129.010123 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -606.479958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822587 (E_RNA) where: Base-Base interactions energy: -446.644 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.000 local terms energy: -160.178483 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.413247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.413247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686767 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.010 local terms energy: -158.353703 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -607.082490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.509407 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.005 local terms energy: -161.144609 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.314 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: 183 Temperature: 1.050000 Total energy: -589.660127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865484 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.242 local terms energy: -151.076896 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -549.863220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350374 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.014 local terms energy: -137.235265 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -538.988726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.988726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.952440 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.315 local terms energy: -145.488279 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -522.880867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.880867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.939893 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -147.938 Base-Backbone interact. energy: 0.011 local terms energy: -120.821816 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 3.059 (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: 183 Temperature: 1.250000 Total energy: -533.299545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.299545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.711651 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.328 local terms energy: -137.149081 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -538.376910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.376910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.239555 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.557 local terms energy: -137.469533 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -40.598 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: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -520.089068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.089068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.749984 (E_RNA) where: Base-Base interactions energy: -393.368 where: short stacking energy: -142.339 Base-Backbone interact. energy: 1.643 local terms energy: -129.025378 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -39.957 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: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -608.262975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.262975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.618226 (E_RNA) where: Base-Base interactions energy: -445.753 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.002 local terms energy: -162.862833 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -604.426257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701574 (E_RNA) where: Base-Base interactions energy: -450.646 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.003 local terms energy: -154.052406 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.348 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: 184 Temperature: 1.000000 Total energy: -604.544494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.544494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872243 (E_RNA) where: Base-Base interactions energy: -445.519 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.008 local terms energy: -159.345006 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -603.907272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.907272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.064171 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.001 local terms energy: -163.265133 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -551.275046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.275046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982138 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -151.160 Base-Backbone interact. energy: 0.962 local terms energy: -147.461519 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -41.606 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -562.296306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.296306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.603523 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -156.869 Base-Backbone interact. energy: 0.431 local terms energy: -139.868957 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -536.903052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.903052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.652179 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.549 local terms energy: -141.850124 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -37.752 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: 184 Temperature: 1.250000 Total energy: -522.582362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.582362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.140462 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -144.856 Base-Backbone interact. energy: -1.226 local terms energy: -129.749677 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -39.655 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: 184 Temperature: 1.300000 Total energy: -529.377204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.377204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.210948 (E_RNA) where: Base-Base interactions energy: -392.353 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.594 local terms energy: -138.264542 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 1.834 (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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -496.078477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.078477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104744 (E_RNA) where: Base-Base interactions energy: -386.801 where: short stacking energy: -141.355 Base-Backbone interact. energy: 2.839 local terms energy: -113.143151 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -618.212650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.212650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.439236 (E_RNA) where: Base-Base interactions energy: -453.167 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.002 local terms energy: -165.269673 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.447 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -604.387855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659486 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.002 local terms energy: -157.928250 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -51.360 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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -599.517454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.517454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705344 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.009 local terms energy: -159.646996 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -603.591520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.591520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.067061 (E_RNA) where: Base-Base interactions energy: -447.401 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.003 local terms energy: -156.663082 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -551.186566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.366199 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -143.707 Base-Backbone interact. energy: 0.442 local terms energy: -134.979625 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -530.339851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.339851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.246683 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.749 local terms energy: -124.524668 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 2.907 (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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -544.192123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.192123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649734 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -156.742 Base-Backbone interact. energy: 0.077 local terms energy: -130.762601 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -543.746123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.746123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.204965 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.404 local terms energy: -131.532792 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -504.737284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.737284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.422664 (E_RNA) where: Base-Base interactions energy: -377.893 where: short stacking energy: -131.455 Base-Backbone interact. energy: 0.334 local terms energy: -127.863049 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.979 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: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -523.997541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.997541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.538322 (E_RNA) where: Base-Base interactions energy: -391.137 where: short stacking energy: -146.276 Base-Backbone interact. energy: 3.053 local terms energy: -137.454678 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -617.398147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.398147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.453242 (E_RNA) where: Base-Base interactions energy: -451.055 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.001 local terms energy: -166.397137 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -49.814 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -610.715374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.715374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876022 (E_RNA) where: Base-Base interactions energy: -449.821 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.597 local terms energy: -160.457906 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.394 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -599.322053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609522 (E_RNA) where: Base-Base interactions energy: -439.721 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.242 local terms energy: -159.646762 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.476 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: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -594.944820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244835 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.075 local terms energy: -156.337986 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -555.281418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.281418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.635505 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.499 local terms energy: -145.049962 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -37.075 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: 186 Temperature: 1.150000 Total energy: -545.353043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563383 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.329 local terms energy: -145.717909 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -540.793617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.793617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.000795 (E_RNA) where: Base-Base interactions energy: -402.343 where: short stacking energy: -147.513 Base-Backbone interact. energy: -1.279 local terms energy: -138.379069 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -41.814 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -534.542919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.542919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.946147 (E_RNA) where: Base-Base interactions energy: -410.121 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.363 local terms energy: -124.462334 where: bonds (distance) C4'-P energy: -9.861 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -41.039 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: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -521.013089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.436701 (E_RNA) where: Base-Base interactions energy: -401.370 where: short stacking energy: -149.557 Base-Backbone interact. energy: 0.075 local terms energy: -120.141478 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -39.663 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -507.176648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.176648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345115 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -137.105 Base-Backbone interact. energy: -1.259 local terms energy: -125.244894 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -619.061059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.061059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.103361 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.043 local terms energy: -174.561524 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -609.130085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.130085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.330909 (E_RNA) where: Base-Base interactions energy: -450.896 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.007 local terms energy: -158.427714 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -610.632903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.632903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763838 (E_RNA) where: Base-Base interactions energy: -452.241 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.814 local terms energy: -157.708186 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.560 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -602.710125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.710125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881878 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -173.155 Base-Backbone interact. energy: 0.637 local terms energy: -158.603313 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -543.886972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.886972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555453 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -149.469 Base-Backbone interact. energy: -2.174 local terms energy: -131.561155 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.734 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -548.962148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.962148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.267902 (E_RNA) where: Base-Base interactions energy: -408.507 where: short stacking energy: -150.679 Base-Backbone interact. energy: 3.062 local terms energy: -143.822380 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -39.573 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: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -529.846016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.846016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.064083 (E_RNA) where: Base-Base interactions energy: -400.385 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.123 local terms energy: -130.556013 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -529.755865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.211193 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -151.439 Base-Backbone interact. energy: 0.298 local terms energy: -122.596940 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -529.865792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.865792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.367220 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -141.353 Base-Backbone interact. energy: 2.377 local terms energy: -130.544511 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -518.543337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.543337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.453375 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.660 local terms energy: -119.435219 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -619.044792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.044792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.067727 (E_RNA) where: Base-Base interactions energy: -455.787 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.001 local terms energy: -163.279815 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -50.498 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -614.753059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.753059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.845978 (E_RNA) where: Base-Base interactions energy: -457.322 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.523406 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -601.427878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.583775 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.074 local terms energy: -159.240425 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.859 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -591.193659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.193659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547357 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.003 local terms energy: -159.265543 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -557.333775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.669746 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -149.845 Base-Backbone interact. energy: 0.798 local terms energy: -138.110456 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -39.410 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -536.650459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.650459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.766469 (E_RNA) where: Base-Base interactions energy: -406.799 where: short stacking energy: -146.547 Base-Backbone interact. energy: 0.992 local terms energy: -131.959684 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -527.664759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.664759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.304851 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -143.928 Base-Backbone interact. energy: 0.226 local terms energy: -123.881676 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -39.699 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -506.125545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.125545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134311 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.333 local terms energy: -122.478201 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -508.015584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.015584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.978432 (E_RNA) where: Base-Base interactions energy: -377.268 where: short stacking energy: -136.512 Base-Backbone interact. energy: -0.715 local terms energy: -134.995946 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -503.555607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.555607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.551440 (E_RNA) where: Base-Base interactions energy: -380.959 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.465 local terms energy: -124.126791 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -39.667 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: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -602.041401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.041401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176412 (E_RNA) where: Base-Base interactions energy: -447.593 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.126 local terms energy: -154.457995 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -624.232136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.232136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.408921 (E_RNA) where: Base-Base interactions energy: -453.612 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.005 local terms energy: -170.792019 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -52.399 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -604.754826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.754826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974960 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.008 local terms energy: -161.433977 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -570.008914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.008914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.261958 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.719 local terms energy: -135.123708 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -577.579391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897968 (E_RNA) where: Base-Base interactions energy: -424.914 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.010 local terms energy: -152.973643 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -538.983134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.983134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.510173 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.121 local terms energy: -136.278955 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -554.506044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901454 (E_RNA) where: Base-Base interactions energy: -411.922 where: short stacking energy: -149.467 Base-Backbone interact. energy: 2.459 local terms energy: -145.438443 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -534.216846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.216846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.630608 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -138.199 Base-Backbone interact. energy: -1.193 local terms energy: -142.735886 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -515.455897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.455897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.894475 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -139.749 Base-Backbone interact. energy: 1.254 local terms energy: -131.613820 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -486.380048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.380048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.452720 (E_RNA) where: Base-Base interactions energy: -364.328 where: short stacking energy: -131.319 Base-Backbone interact. energy: 1.046 local terms energy: -129.170554 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -625.001850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.001850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.149166 (E_RNA) where: Base-Base interactions energy: -453.748 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.000 local terms energy: -171.400915 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -597.769580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.769580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.987874 (E_RNA) where: Base-Base interactions energy: -447.837 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.631 local terms energy: -149.519365 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -606.565213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.812934 (E_RNA) where: Base-Base interactions energy: -442.932 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.001 local terms energy: -163.880108 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -567.413592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.099037 (E_RNA) where: Base-Base interactions energy: -414.746 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.941 local terms energy: -152.411952 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -588.325442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.325442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972982 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.364 local terms energy: -153.045229 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -543.402934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.402934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004272 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -141.126 Base-Backbone interact. energy: 0.303 local terms energy: -143.124737 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -543.047161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.047161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.088056 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -144.788 Base-Backbone interact. energy: -1.619 local terms energy: -136.086411 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -528.624323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.624323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186442 (E_RNA) where: Base-Base interactions energy: -395.696 where: short stacking energy: -145.567 Base-Backbone interact. energy: -1.490 local terms energy: -133.001210 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -506.493983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.493983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.762815 (E_RNA) where: Base-Base interactions energy: -382.023 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.995 local terms energy: -125.744575 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -496.065800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.065800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.132464 (E_RNA) where: Base-Base interactions energy: -379.172 where: short stacking energy: -126.474 Base-Backbone interact. energy: -0.337 local terms energy: -119.623758 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -626.797751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.797751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.975444 (E_RNA) where: Base-Base interactions energy: -452.043 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.122 local terms energy: -174.810967 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -611.025795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.025795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.219598 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.041 local terms energy: -162.150202 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -49.860 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -601.613952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.613952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757601 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.004 local terms energy: -159.216348 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.430 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: 191 Temperature: 1.050000 Total energy: -592.542977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591701 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.404 local terms energy: -156.171869 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -556.419171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879220 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -143.767 Base-Backbone interact. energy: -1.156 local terms energy: -141.485077 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -541.205688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.205688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.646440 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -146.784 Base-Backbone interact. energy: 0.090 local terms energy: -139.565587 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -532.530268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.530268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.434956 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -146.956 Base-Backbone interact. energy: -1.420 local terms energy: -125.507899 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -41.327 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -539.894043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.894043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.742315 (E_RNA) where: Base-Base interactions energy: -411.215 where: short stacking energy: -150.550 Base-Backbone interact. energy: 1.383 local terms energy: -130.909636 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -39.664 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -520.345105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.345105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.788280 (E_RNA) where: Base-Base interactions energy: -389.618 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.385 local terms energy: -130.784717 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -496.633937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.633937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.632677 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.082 local terms energy: -118.400678 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 1.999 (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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -619.112830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.112830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.293648 (E_RNA) where: Base-Base interactions energy: -451.750 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.360 local terms energy: -168.813959 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -612.456187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.456187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.513118 (E_RNA) where: Base-Base interactions energy: -457.610 where: short stacking energy: -176.271 Base-Backbone interact. energy: -0.003 local terms energy: -154.900355 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -605.878189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.878189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.550336 (E_RNA) where: Base-Base interactions energy: -449.829 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.212 local terms energy: -156.509147 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.418 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: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -594.010952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.010952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317730 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.001 local terms energy: -156.896444 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -541.145858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.145858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.961323 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.351 local terms energy: -134.753265 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -553.154583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.154583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.752218 (E_RNA) where: Base-Base interactions energy: -417.794 where: short stacking energy: -146.291 Base-Backbone interact. energy: -1.295 local terms energy: -134.663315 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -553.742842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.742842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.108350 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.554 local terms energy: -141.050121 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -39.365 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -525.286031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.286031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.674972 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.851 local terms energy: -125.151729 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -518.669852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.125405 (E_RNA) where: Base-Base interactions energy: -379.492 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.589 local terms energy: -143.044106 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 4.456 (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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -478.940462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.940462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.453907 (E_RNA) where: Base-Base interactions energy: -360.046 where: short stacking energy: -138.533 Base-Backbone interact. energy: 2.325 local terms energy: -126.733206 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 5.513 (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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -620.469191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.469191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.644989 (E_RNA) where: Base-Base interactions energy: -449.690 where: short stacking energy: -176.453 Base-Backbone interact. energy: -0.044 local terms energy: -170.911486 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -51.489 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -606.004051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.004051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.384251 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.041 local terms energy: -164.219406 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -52.533 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: 193 Temperature: 1.000000 Total energy: -605.348892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.348892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.699510 (E_RNA) where: Base-Base interactions energy: -444.019 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.289 local terms energy: -161.391117 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -599.212111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561413 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.576 local terms energy: -159.846142 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.137 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -559.248365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.248365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081680 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -151.661 Base-Backbone interact. energy: -1.129 local terms energy: -151.048876 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -40.069 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: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -557.315304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.315304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180955 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -153.851 Base-Backbone interact. energy: -1.357 local terms energy: -142.358362 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -40.989 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -547.324690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.324690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715518 (E_RNA) where: Base-Base interactions energy: -399.563 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.526 local terms energy: -147.626623 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -524.042285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.042285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.005160 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.692 local terms energy: -137.618969 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -41.254 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -512.421959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.421959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.374745 (E_RNA) where: Base-Base interactions energy: -375.308 where: short stacking energy: -139.489 Base-Backbone interact. energy: -0.749 local terms energy: -141.358345 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -488.308421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.308421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.785628 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -133.915 Base-Backbone interact. energy: 5.436 local terms energy: -126.750518 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -617.316101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.316101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.504957 (E_RNA) where: Base-Base interactions energy: -456.389 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.314 local terms energy: -160.801308 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -49.832 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -613.874451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.874451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.006301 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.290 local terms energy: -171.852306 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -595.725746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.725746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020004 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.005 local terms energy: -159.994430 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.882668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.882668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.023084 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.009 local terms energy: -158.724017 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -552.717525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.432702 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -151.636 Base-Backbone interact. energy: -1.027 local terms energy: -139.054110 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -40.539 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -555.259471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.259471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866074 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -144.188 Base-Backbone interact. energy: 0.063 local terms energy: -149.020901 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -42.401 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: 194 Temperature: 1.200000 Total energy: -532.131566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.331114 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -156.603 Base-Backbone interact. energy: 2.133 local terms energy: -129.287838 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -39.311 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -534.801065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.801065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.097694 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.314 local terms energy: -124.550601 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -517.075230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.729840 (E_RNA) where: Base-Base interactions energy: -387.372 where: short stacking energy: -136.654 Base-Backbone interact. energy: 0.415 local terms energy: -130.772881 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -479.378976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.378976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.979603 (E_RNA) where: Base-Base interactions energy: -366.446 where: short stacking energy: -133.545 Base-Backbone interact. energy: -3.219 local terms energy: -112.313867 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -36.853 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: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -621.462573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.462573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.880843 (E_RNA) where: Base-Base interactions energy: -456.411 where: short stacking energy: -176.036 Base-Backbone interact. energy: -0.001 local terms energy: -165.468862 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -614.978167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.978167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.111630 (E_RNA) where: Base-Base interactions energy: -457.443 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.000 local terms energy: -157.668205 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -50.056 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -605.245862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369693 (E_RNA) where: Base-Base interactions energy: -445.271 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.014 local terms energy: -160.084261 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.546 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: 195 Temperature: 1.050000 Total energy: -603.899940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.899940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125651 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.001 local terms energy: -159.989925 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -51.582 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -538.508126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.508126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.504618 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -147.481 Base-Backbone interact. energy: 3.732 local terms energy: -141.642035 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -539.439535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.439535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.411677 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -148.575 Base-Backbone interact. energy: -0.333 local terms energy: -135.550168 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -542.801685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.801685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.909952 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.657 local terms energy: -144.565976 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -41.902 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -521.242919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.242919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.718383 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -145.976 Base-Backbone interact. energy: 0.328 local terms energy: -130.791635 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -37.993 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -496.188202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.188202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.433479 (E_RNA) where: Base-Base interactions energy: -366.134 where: short stacking energy: -128.032 Base-Backbone interact. energy: 3.457 local terms energy: -135.756347 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -493.465004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.468045 (E_RNA) where: Base-Base interactions energy: -365.580 where: short stacking energy: -132.810 Base-Backbone interact. energy: -0.709 local terms energy: -130.178711 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 3.003 (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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -621.511732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.511732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.695298 (E_RNA) where: Base-Base interactions energy: -449.863 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.122 local terms energy: -171.710131 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -608.995593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.995593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382074 (E_RNA) where: Base-Base interactions energy: -447.848 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.123 local terms energy: -162.922717 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -608.130334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.130334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.268153 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.005 local terms energy: -167.745901 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -608.773273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.773273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917737 (E_RNA) where: Base-Base interactions energy: -454.825 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.015 local terms energy: -154.078164 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -546.087823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.087823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.587240 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -144.617 Base-Backbone interact. energy: 0.191 local terms energy: -142.824896 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -538.728376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.728376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.724929 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.449 local terms energy: -134.645971 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -38.204 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: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -530.493125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.493125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.042737 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.118 local terms energy: -133.989722 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -523.865869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.865869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.698593 (E_RNA) where: Base-Base interactions energy: -401.995 where: short stacking energy: -152.682 Base-Backbone interact. energy: 2.170 local terms energy: -124.873346 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -40.026 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -510.832466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.832466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.242229 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -140.595 Base-Backbone interact. energy: 2.413 local terms energy: -132.293493 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -41.160 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: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -494.089913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.089913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.288036 (E_RNA) where: Base-Base interactions energy: -372.943 where: short stacking energy: -141.997 Base-Backbone interact. energy: 5.478 local terms energy: -128.822988 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -612.206616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.206616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.444903 (E_RNA) where: Base-Base interactions energy: -450.324 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.000 local terms energy: -162.120770 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -48.068 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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -614.206425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.206425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.387418 (E_RNA) where: Base-Base interactions energy: -454.022 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.001 local terms energy: -161.384679 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -609.075809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.075809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.646259 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.009 local terms energy: -167.769620 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -577.345582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331736 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -163.996 Base-Backbone interact. energy: 1.471 local terms energy: -152.509107 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -595.204146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368481 (E_RNA) where: Base-Base interactions energy: -447.110 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.000 local terms energy: -148.257893 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -542.423416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.423416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.955412 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.680 local terms energy: -128.710959 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -549.072770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144888 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -149.416 Base-Backbone interact. energy: 0.251 local terms energy: -141.297419 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -37.687 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -517.591846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.591846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.625059 (E_RNA) where: Base-Base interactions energy: -383.796 where: short stacking energy: -133.451 Base-Backbone interact. energy: -0.232 local terms energy: -135.596731 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -37.447 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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -512.943211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.943211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.899755 (E_RNA) where: Base-Base interactions energy: -384.759 where: short stacking energy: -141.921 Base-Backbone interact. energy: 0.526 local terms energy: -129.666660 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -38.257 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: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -500.482203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.482203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.688635 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.112 local terms energy: -125.385209 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -615.856565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.856565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.922177 (E_RNA) where: Base-Base interactions energy: -454.492 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.042 local terms energy: -161.585522 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -605.375238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.375238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.632854 (E_RNA) where: Base-Base interactions energy: -448.641 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.001 local terms energy: -156.990944 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -579.332284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646611 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -164.969 Base-Backbone interact. energy: 0.518 local terms energy: -140.316545 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -41.685 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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -593.058697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176226 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.168 local terms energy: -158.187446 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -584.988503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.988503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.325626 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.003 local terms energy: -154.231078 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.165 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -532.594628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.207032 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -147.364 Base-Backbone interact. energy: 0.539 local terms energy: -144.577037 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -540.765383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.765383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.199024 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.281 local terms energy: -134.355170 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -536.564736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.564736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494010 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -152.597 Base-Backbone interact. energy: 2.624 local terms energy: -144.688241 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 5.929 (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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -508.234237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410304 (E_RNA) where: Base-Base interactions energy: -378.341 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.051 local terms energy: -131.999827 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -501.865301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.865301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.390894 (E_RNA) where: Base-Base interactions energy: -377.250 where: short stacking energy: -138.040 Base-Backbone interact. energy: 0.107 local terms energy: -126.248119 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -623.371231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.371231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.473371 (E_RNA) where: Base-Base interactions energy: -460.738 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.000 local terms energy: -165.323591 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -592.883922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424803 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.970 local terms energy: -158.294266 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -605.117813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.251479 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.401 local terms energy: -159.619041 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -51.381 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -600.268116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462868 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.041 local terms energy: -170.913933 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -52.694 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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -597.095002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.095002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452968 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.279 local terms energy: -159.653526 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -541.068739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.068739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.293842 (E_RNA) where: Base-Base interactions energy: -410.041 where: short stacking energy: -151.097 Base-Backbone interact. energy: 1.393 local terms energy: -133.645115 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -40.583 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -541.838825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.838825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.683132 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.136 local terms energy: -135.067412 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -523.839706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.839706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.511822 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.617 local terms energy: -125.609660 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -37.345 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -504.390658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.390658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.757610 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -143.066 Base-Backbone interact. energy: -1.512 local terms energy: -130.849377 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 5.367 (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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -485.547157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.547157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908821 (E_RNA) where: Base-Base interactions energy: -366.812 where: short stacking energy: -132.887 Base-Backbone interact. energy: 0.426 local terms energy: -125.523019 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 6.362 (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: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.780886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.780886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.830773 (E_RNA) where: Base-Base interactions energy: -456.652 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.041 local terms energy: -155.204218 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -593.085127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.887704 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.645 local terms energy: -158.360753 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -606.157033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.309916 (E_RNA) where: Base-Base interactions energy: -443.830 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.002 local terms energy: -162.477737 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -601.337706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.337706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.620300 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.045 local terms energy: -159.971864 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -49.211 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -601.893627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.893627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.981476 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.000 local terms energy: -160.014024 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -542.154942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.154942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.904674 (E_RNA) where: Base-Base interactions energy: -402.306 where: short stacking energy: -147.004 Base-Backbone interact. energy: 2.070 local terms energy: -142.667950 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -38.494 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: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -510.722894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.722894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.199177 (E_RNA) where: Base-Base interactions energy: -388.641 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.372 local terms energy: -122.187004 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -35.137 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -535.456818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.456818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849536 (E_RNA) where: Base-Base interactions energy: -399.836 where: short stacking energy: -146.765 Base-Backbone interact. energy: 0.271 local terms energy: -136.284914 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -43.064 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -485.485048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.485048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.149089 (E_RNA) where: Base-Base interactions energy: -366.589 where: short stacking energy: -132.220 Base-Backbone interact. energy: 0.218 local terms energy: -121.778277 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -516.471301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.471301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.211152 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.937 local terms energy: -125.810703 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -615.547402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.547402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.798552 (E_RNA) where: Base-Base interactions energy: -448.283 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.001 local terms energy: -167.949921 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -610.325255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.325255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.590769 (E_RNA) where: Base-Base interactions energy: -447.231 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.390 local terms energy: -162.969988 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -585.224569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633674 (E_RNA) where: Base-Base interactions energy: -430.025 where: short stacking energy: -158.415 Base-Backbone interact. energy: 0.864 local terms energy: -156.473028 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -600.416384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603485 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.576 local terms energy: -153.691118 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -594.143799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.143799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469177 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.000 local terms energy: -156.164250 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -556.474739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.474739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.895708 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.955 local terms energy: -143.436356 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -38.811 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: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -522.615024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.615024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.273495 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.008 local terms energy: -141.523018 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 2.658 (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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -532.815434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.815434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.265103 (E_RNA) where: Base-Base interactions energy: -392.689 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.847 local terms energy: -139.729143 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -492.266475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.652035 (E_RNA) where: Base-Base interactions energy: -370.533 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.172 local terms energy: -125.946964 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -35.162 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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -517.868685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.868685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.897763 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -141.498 Base-Backbone interact. energy: -1.018 local terms energy: -132.039958 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -38.781 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: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -618.073700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.073700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.253662 (E_RNA) where: Base-Base interactions energy: -446.662 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.009 local terms energy: -171.582440 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -612.759124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.759124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.811448 (E_RNA) where: Base-Base interactions energy: -451.788 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.000 local terms energy: -161.023518 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -607.355592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.355592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.849382 (E_RNA) where: Base-Base interactions energy: -450.577 where: short stacking energy: -176.902 Base-Backbone interact. energy: -0.002 local terms energy: -157.270155 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -565.985594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073528 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -161.681 Base-Backbone interact. energy: 0.957 local terms energy: -145.263144 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -594.634333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.634333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906758 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.001 local terms energy: -156.312245 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -558.672961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.672961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187429 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -155.518 Base-Backbone interact. energy: 1.661 local terms energy: -140.121286 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -39.135 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: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -544.684617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.684617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.433738 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -144.603 Base-Backbone interact. energy: 1.163 local terms energy: -139.470225 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -40.576 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: 202 Temperature: 1.250000 Total energy: -531.526167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.526167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.288008 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.596 local terms energy: -132.462810 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -38.914 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: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -504.328260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.328260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099176 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -136.776 Base-Backbone interact. energy: 0.762 local terms energy: -133.353594 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -36.269 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -482.701159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.701159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.251551 (E_RNA) where: Base-Base interactions energy: -359.199 where: short stacking energy: -134.534 Base-Backbone interact. energy: 1.485 local terms energy: -128.537105 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -621.739826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.739826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.051333 (E_RNA) where: Base-Base interactions energy: -449.958 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.001 local terms energy: -172.092572 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.036 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -617.652945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.652945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.676727 (E_RNA) where: Base-Base interactions energy: -452.646 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.001 local terms energy: -165.176901 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -609.953908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.953908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.359680 (E_RNA) where: Base-Base interactions energy: -451.737 where: short stacking energy: -177.536 Base-Backbone interact. energy: -0.004 local terms energy: -158.619133 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -594.756086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.267317 (E_RNA) where: Base-Base interactions energy: -438.609 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.042 local terms energy: -156.616090 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -561.074230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.074230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836168 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -152.528 Base-Backbone interact. energy: -1.050 local terms energy: -145.940637 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -527.213651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.213651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.568292 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.622 local terms energy: -134.284515 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -541.283384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.283384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.823783 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.127 local terms energy: -140.828499 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 1.540 (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: 203 Temperature: 1.250000 Total energy: -518.075894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.075894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314248 (E_RNA) where: Base-Base interactions energy: -396.577 where: short stacking energy: -149.508 Base-Backbone interact. energy: 3.803 local terms energy: -128.540258 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -507.779074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.779074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.186584 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -141.506 Base-Backbone interact. energy: 1.089 local terms energy: -112.077759 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 3.408 (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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -510.697582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.697582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.078299 (E_RNA) where: Base-Base interactions energy: -381.597 where: short stacking energy: -134.450 Base-Backbone interact. energy: 3.592 local terms energy: -133.073810 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -613.635004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.635004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.884692 (E_RNA) where: Base-Base interactions energy: -449.633 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.001 local terms energy: -164.250821 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -608.893974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.893974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.527543 (E_RNA) where: Base-Base interactions energy: -447.769 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.240 local terms energy: -161.519129 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -609.850570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.850570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.137795 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.000 local terms energy: -167.978163 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -602.159279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.159279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.297654 (E_RNA) where: Base-Base interactions energy: -447.703 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.010 local terms energy: -154.583849 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -48.714 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: 204 Temperature: 1.100000 Total energy: -562.019020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.623876 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -155.205 Base-Backbone interact. energy: 3.188 local terms energy: -143.897890 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -41.324 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: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -551.881618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.449598 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -151.126 Base-Backbone interact. energy: 4.504 local terms energy: -140.885607 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -525.117679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.117679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.014787 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -139.349 Base-Backbone interact. energy: -1.031 local terms energy: -134.685511 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -38.917 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: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -546.504963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.848820 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.262 local terms energy: -140.571824 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -510.606166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.606166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.384529 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.622 local terms energy: -120.651774 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -504.556982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.443585 (E_RNA) where: Base-Base interactions energy: -375.270 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.708 local terms energy: -130.464965 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -611.483527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.483527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.727205 (E_RNA) where: Base-Base interactions energy: -450.865 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.001 local terms energy: -160.861472 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.717 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -614.837122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.837122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.951594 (E_RNA) where: Base-Base interactions energy: -448.599 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.122 local terms energy: -166.231133 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -51.414 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: 205 Temperature: 1.000000 Total energy: -604.216921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.216921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.751919 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -173.478 Base-Backbone interact. energy: -0.049 local terms energy: -161.799265 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -597.913949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.095627 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -177.096 Base-Backbone interact. energy: -0.000 local terms energy: -155.916331 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -568.997157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.997157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.473172 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -154.789 Base-Backbone interact. energy: 0.322 local terms energy: -151.205709 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -42.183 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -540.340089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.657185 (E_RNA) where: Base-Base interactions energy: -403.561 where: short stacking energy: -145.687 Base-Backbone interact. energy: 1.298 local terms energy: -139.394248 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -542.348519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.269316 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -149.594 Base-Backbone interact. energy: 0.528 local terms energy: -137.934645 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -37.697 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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -529.156910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.156910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.485614 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.996 local terms energy: -137.595407 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -519.065493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.065493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.113308 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -149.407 Base-Backbone interact. energy: 0.910 local terms energy: -126.319253 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -501.153684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.153684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.420764 (E_RNA) where: Base-Base interactions energy: -377.188 where: short stacking energy: -135.850 Base-Backbone interact. energy: 4.297 local terms energy: -132.529157 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -617.897011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.897011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.401271 (E_RNA) where: Base-Base interactions energy: -453.910 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.006 local terms energy: -164.485390 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.954 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -608.468755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.695213 (E_RNA) where: Base-Base interactions energy: -440.749 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.001 local terms energy: -167.944955 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -607.249751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.399247 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.001 local terms energy: -159.678233 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -50.446 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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -598.526489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.526489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661972 (E_RNA) where: Base-Base interactions energy: -446.221 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.042 local terms energy: -152.398227 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.892 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: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -552.703901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.703901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.199644 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.704 local terms energy: -147.209245 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -567.496873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.855076 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.050 local terms energy: -146.567228 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -555.820312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.820312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.000490 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.735 local terms energy: -140.119466 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -537.289546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.289546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.523522 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -143.632 Base-Backbone interact. energy: 0.038 local terms energy: -122.758831 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -522.431491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.431491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.195273 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.025 local terms energy: -135.770326 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -496.702930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.702930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141739 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.229 local terms energy: -131.006230 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -615.153893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.153893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.494057 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.001 local terms energy: -170.245638 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -611.081422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.081422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.223152 (E_RNA) where: Base-Base interactions energy: -440.035 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.003 local terms energy: -171.184787 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -604.687411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.687411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.934482 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.337 local terms energy: -159.795369 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -48.800 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -556.407772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.407772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.876987 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.330 local terms energy: -141.431637 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -600.058123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.270060 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.001 local terms energy: -157.251523 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -49.453 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -571.661152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.661152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434497 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.579 local terms energy: -151.838723 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -545.900073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.900073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773518 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -147.651 Base-Backbone interact. energy: 3.031 local terms energy: -145.434093 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -516.862161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.862161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.349985 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -137.883 Base-Backbone interact. energy: 0.025 local terms energy: -121.024155 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -519.414502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.414502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.797348 (E_RNA) where: Base-Base interactions energy: -392.689 where: short stacking energy: -135.093 Base-Backbone interact. energy: 0.859 local terms energy: -127.966851 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -486.243602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.243602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.827266 (E_RNA) where: Base-Base interactions energy: -362.355 where: short stacking energy: -120.165 Base-Backbone interact. energy: -0.769 local terms energy: -127.702884 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -613.333950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.333950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.447204 (E_RNA) where: Base-Base interactions energy: -446.304 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.002 local terms energy: -167.141086 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.961 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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -605.528528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.528528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.865632 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.123 local terms energy: -160.078768 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.340 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: 208 Temperature: 1.000000 Total energy: -609.325819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.325819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.573394 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.001 local terms energy: -163.795118 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -544.738627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.738627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700823 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -144.655 Base-Backbone interact. energy: 0.787 local terms energy: -142.421808 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -585.443334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866710 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.001 local terms energy: -157.315397 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.548 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -555.100034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.100034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.032911 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.014 local terms energy: -138.947580 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -541.080958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.080958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.173159 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -149.058 Base-Backbone interact. energy: 2.824 local terms energy: -146.344156 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -523.531872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.531872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.494460 (E_RNA) where: Base-Base interactions energy: -391.772 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.446 local terms energy: -137.386898 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -509.324215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.324215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.215167 (E_RNA) where: Base-Base interactions energy: -378.738 where: short stacking energy: -142.016 Base-Backbone interact. energy: 3.408 local terms energy: -139.884886 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 5.891 (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: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -498.381470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.381470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034559 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -141.050 Base-Backbone interact. energy: 0.071 local terms energy: -108.561738 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -35.575 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: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -618.855886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.855886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.232045 (E_RNA) where: Base-Base interactions energy: -452.340 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.156 local terms energy: -166.735612 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -51.131 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -617.610456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.610456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.857310 (E_RNA) where: Base-Base interactions energy: -453.682 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.000 local terms energy: -164.174472 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -613.203783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.374907 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.211 local terms energy: -168.710547 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.773 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: 209 Temperature: 1.050000 Total energy: -587.041132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128486 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.591 local terms energy: -145.388612 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -538.285500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.285500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.912253 (E_RNA) where: Base-Base interactions energy: -402.247 where: short stacking energy: -141.536 Base-Backbone interact. energy: 1.636 local terms energy: -140.300728 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -538.807985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.301840 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -147.027 Base-Backbone interact. energy: -1.058 local terms energy: -135.497745 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -41.799 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -546.140233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.140233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411440 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.761 local terms energy: -134.912930 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -527.372587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.372587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.708742 (E_RNA) where: Base-Base interactions energy: -392.418 where: short stacking energy: -144.443 Base-Backbone interact. energy: 2.551 local terms energy: -137.841758 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -41.204 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: 209 Temperature: 1.300000 Total energy: -516.289903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.289903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.630109 (E_RNA) where: Base-Base interactions energy: -389.347 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.311 local terms energy: -134.971892 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -509.409457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.409457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.060677 (E_RNA) where: Base-Base interactions energy: -391.314 where: short stacking energy: -143.585 Base-Backbone interact. energy: 2.013 local terms energy: -121.760655 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -619.801040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.801040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.825384 (E_RNA) where: Base-Base interactions energy: -452.400 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.009 local terms energy: -167.416873 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -613.787075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.787075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.854827 (E_RNA) where: Base-Base interactions energy: -454.136 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.290 local terms energy: -159.428756 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -596.780805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.591903 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.171 local terms energy: -157.976912 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.696 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -597.577796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674473 (E_RNA) where: Base-Base interactions energy: -444.010 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.041 local terms energy: -153.623421 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -554.521096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045413 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.318 local terms energy: -140.028007 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -553.117867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.117867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.911163 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.238 local terms energy: -147.836449 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -41.440 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: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -545.620750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.035062 (E_RNA) where: Base-Base interactions energy: -409.857 where: short stacking energy: -144.803 Base-Backbone interact. energy: 2.070 local terms energy: -140.247632 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -567.118316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814028 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.590 local terms energy: -144.729008 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -518.572172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.572172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.804086 (E_RNA) where: Base-Base interactions energy: -385.644 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.488 local terms energy: -133.672229 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -501.936260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.936260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.778497 (E_RNA) where: Base-Base interactions energy: -365.960 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.254 local terms energy: -136.564019 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -613.787210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.787210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.181558 (E_RNA) where: Base-Base interactions energy: -451.952 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.170 local terms energy: -162.059488 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.216 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -600.806377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.290694 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.005 local terms energy: -156.150986 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.785 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -599.069151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.069151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.349978 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.122 local terms energy: -157.371489 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -602.805628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.805628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876866 (E_RNA) where: Base-Base interactions energy: -452.065 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.000 local terms energy: -150.811581 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -557.254227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.254227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610408 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -150.669 Base-Backbone interact. energy: 1.550 local terms energy: -137.951931 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -39.889 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -544.986351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.986351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.434702 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -147.464 Base-Backbone interact. energy: 1.965 local terms energy: -137.782150 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -39.447 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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -530.730447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.730447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.720308 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -141.959 Base-Backbone interact. energy: 0.375 local terms energy: -126.459406 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -530.755661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.755661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657053 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -139.455 Base-Backbone interact. energy: 3.592 local terms energy: -135.375770 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -514.408218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.408218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.551094 (E_RNA) where: Base-Base interactions energy: -391.665 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.550 local terms energy: -123.335861 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -491.264767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.264767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.480108 (E_RNA) where: Base-Base interactions energy: -358.691 where: short stacking energy: -130.156 Base-Backbone interact. energy: 0.597 local terms energy: -135.385706 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -36.457 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: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -617.965025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.965025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.149206 (E_RNA) where: Base-Base interactions energy: -452.499 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.004 local terms energy: -165.646012 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -606.558104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.028700 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.082 local terms energy: -166.246482 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.785 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: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -615.914286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.914286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.117031 (E_RNA) where: Base-Base interactions energy: -453.153 where: short stacking energy: -171.656 Base-Backbone interact. energy: 0.421 local terms energy: -163.384522 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.732 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -594.697539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.222445 (E_RNA) where: Base-Base interactions energy: -442.713 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.001 local terms energy: -152.508784 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -47.646 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -552.046792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.046792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237225 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -145.822 Base-Backbone interact. energy: 2.750 local terms energy: -153.013941 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -531.804587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.804587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.494481 (E_RNA) where: Base-Base interactions energy: -404.608 where: short stacking energy: -143.448 Base-Backbone interact. energy: 2.276 local terms energy: -131.162469 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -536.377502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.272426 (E_RNA) where: Base-Base interactions energy: -403.068 where: short stacking energy: -148.949 Base-Backbone interact. energy: 0.404 local terms energy: -134.609027 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -518.604783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.177833 (E_RNA) where: Base-Base interactions energy: -391.042 where: short stacking energy: -143.567 Base-Backbone interact. energy: 1.004 local terms energy: -130.139279 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -516.149442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.149442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.767009 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -152.374 Base-Backbone interact. energy: 0.120 local terms energy: -119.033709 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -499.869264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.869264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.863590 (E_RNA) where: Base-Base interactions energy: -387.312 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.179 local terms energy: -116.730312 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -33.555 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: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -623.804477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.804477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.958775 (E_RNA) where: Base-Base interactions energy: -452.358 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.575 local terms energy: -171.026369 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -614.819043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.819043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.168736 (E_RNA) where: Base-Base interactions energy: -451.740 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.002 local terms energy: -163.425789 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -52.136 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -600.014704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.014704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339316 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.363 local terms energy: -156.106064 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -595.650829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.650829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219903 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.026 local terms energy: -155.585447 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -560.066562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793741 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.602 local terms energy: -148.751407 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -557.849363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.849363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.599788 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -153.914 Base-Backbone interact. energy: 0.404 local terms energy: -143.102274 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -40.691 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: 213 Temperature: 1.200000 Total energy: -525.100810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.100810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.595561 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -130.612 Base-Backbone interact. energy: 0.217 local terms energy: -147.043205 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -528.764119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.764119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.285101 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -142.818 Base-Backbone interact. energy: 1.242 local terms energy: -139.443344 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -485.139588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.139588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.097032 (E_RNA) where: Base-Base interactions energy: -364.575 where: short stacking energy: -131.598 Base-Backbone interact. energy: 1.178 local terms energy: -123.700157 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -36.776 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -494.400006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.400006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.360492 (E_RNA) where: Base-Base interactions energy: -371.870 where: short stacking energy: -129.864 Base-Backbone interact. energy: 1.118 local terms energy: -126.607832 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -39.443 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -622.230680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.230680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.347061 (E_RNA) where: Base-Base interactions energy: -456.058 where: short stacking energy: -176.775 Base-Backbone interact. energy: -0.166 local terms energy: -166.123132 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.506 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -607.495432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.495432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.692017 (E_RNA) where: Base-Base interactions energy: -445.944 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.001 local terms energy: -161.747652 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -47.861 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -593.382538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519920 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.006 local terms energy: -154.191454 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.789 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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -585.646847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867536 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.000 local terms energy: -150.660386 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.472 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -559.538339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.113866 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -154.405 Base-Backbone interact. energy: 0.519 local terms energy: -139.207070 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -43.904 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -541.884386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.884386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268916 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.275 local terms energy: -116.257987 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -559.420728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.420728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082271 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -151.893 Base-Backbone interact. energy: 2.972 local terms energy: -152.337311 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -42.427 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: 214 Temperature: 1.250000 Total energy: -517.531673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.531673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.273673 (E_RNA) where: Base-Base interactions energy: -384.276 where: short stacking energy: -138.841 Base-Backbone interact. energy: 0.682 local terms energy: -137.679564 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -514.492242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.492242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.615639 (E_RNA) where: Base-Base interactions energy: -377.490 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.568 local terms energy: -139.557046 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -494.075248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.075248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.049118 (E_RNA) where: Base-Base interactions energy: -370.592 where: short stacking energy: -131.811 Base-Backbone interact. energy: -1.710 local terms energy: -125.746402 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -616.011174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.011174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.125258 (E_RNA) where: Base-Base interactions energy: -453.880 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.000 local terms energy: -162.244637 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -600.454281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632205 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.001 local terms energy: -153.714299 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -47.106 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -606.306164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.526294 (E_RNA) where: Base-Base interactions energy: -450.276 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.001 local terms energy: -156.249357 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -51.556 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: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -579.951622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.341462 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.042 local terms energy: -150.472413 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -553.544211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.544211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.997800 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -152.980 Base-Backbone interact. energy: 1.785 local terms energy: -143.427217 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -556.829283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.123339 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.965 local terms energy: -131.712912 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -38.979 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -535.889879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.889879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447459 (E_RNA) where: Base-Base interactions energy: -405.732 where: short stacking energy: -147.181 Base-Backbone interact. energy: -2.047 local terms energy: -128.668522 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -512.881092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.881092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.405866 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -140.986 Base-Backbone interact. energy: 0.465 local terms energy: -138.774567 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -512.954903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.954903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.941859 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -144.149 Base-Backbone interact. energy: 0.415 local terms energy: -128.859385 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 1.987 (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: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -508.693868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.693868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.369086 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -138.689 Base-Backbone interact. energy: 2.589 local terms energy: -122.754324 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -36.510 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -613.004256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.004256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.450858 (E_RNA) where: Base-Base interactions energy: -449.169 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.001 local terms energy: -164.280298 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -610.345081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.345081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.406894 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -168.615 Base-Backbone interact. energy: 1.390 local terms energy: -160.201332 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -51.648 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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -599.944864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.944864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.195821 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.157 local terms energy: -162.413233 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -599.604076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759227 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.004 local terms energy: -160.028887 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -49.199 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -545.123767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.123767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584524 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -153.734 Base-Backbone interact. energy: 1.088 local terms energy: -138.829300 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.461 (S_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: -557.343406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.343406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.702727 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -155.939 Base-Backbone interact. energy: 7.817 local terms energy: -133.711394 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -520.707111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.707111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.202192 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -139.650 Base-Backbone interact. energy: 1.166 local terms energy: -123.297212 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -512.142336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.142336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.224422 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -142.445 Base-Backbone interact. energy: 0.492 local terms energy: -129.376123 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -38.113 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -513.762672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.762672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.136833 (E_RNA) where: Base-Base interactions energy: -380.665 where: short stacking energy: -141.972 Base-Backbone interact. energy: 1.131 local terms energy: -135.602912 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -498.492983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.492983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.241199 (E_RNA) where: Base-Base interactions energy: -379.628 where: short stacking energy: -142.082 Base-Backbone interact. energy: 2.742 local terms energy: -124.355226 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -606.879121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.879121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.184431 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.044 local terms energy: -170.305096 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -619.708272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.708272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.377517 (E_RNA) where: Base-Base interactions energy: -454.712 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.006 local terms energy: -165.660338 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -604.503075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.503075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.604655 (E_RNA) where: Base-Base interactions energy: -444.175 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.000 local terms energy: -160.429414 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -595.851312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.851312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.130134 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.001 local terms energy: -155.170941 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -47.829 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -541.950699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.950699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.289873 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -145.952 Base-Backbone interact. energy: -0.484 local terms energy: -140.869770 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -36.062 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: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -533.952209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.952209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.136007 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -138.410 Base-Backbone interact. energy: -1.066 local terms energy: -137.075406 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -550.256854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.256854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110161 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.985 local terms energy: -133.078340 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -40.473 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -514.460938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.460938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542941 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -136.195 Base-Backbone interact. energy: 1.042 local terms energy: -137.538609 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -40.923 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -512.333290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.333290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.482358 (E_RNA) where: Base-Base interactions energy: -388.684 where: short stacking energy: -145.256 Base-Backbone interact. energy: -1.152 local terms energy: -128.646781 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -498.552408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.552408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.422246 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.071 local terms energy: -113.883853 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -614.128671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.128671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.200682 (E_RNA) where: Base-Base interactions energy: -446.983 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.000 local terms energy: -167.217006 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -609.012563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.012563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.311105 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.042 local terms energy: -166.617332 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -600.095262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163403 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -165.938 Base-Backbone interact. energy: 0.389 local terms energy: -160.348982 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.180 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: 218 Temperature: 1.050000 Total energy: -605.783982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.948995 (E_RNA) where: Base-Base interactions energy: -448.409 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.000 local terms energy: -157.539392 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.544 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -564.009054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.009054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109064 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -157.000 Base-Backbone interact. energy: 0.870 local terms energy: -143.873970 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -544.849868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.849868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.743130 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.216 local terms energy: -140.217788 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -41.519 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -552.295771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.295771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.730713 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -152.992 Base-Backbone interact. energy: -1.203 local terms energy: -132.275205 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -514.736814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.736814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.163590 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -141.963 Base-Backbone interact. energy: 2.313 local terms energy: -137.517146 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -512.030654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.030654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.260871 (E_RNA) where: Base-Base interactions energy: -381.828 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.262 local terms energy: -131.170913 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -473.871318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.871318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.917631 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -135.676 Base-Backbone interact. energy: 0.201 local terms energy: -125.208209 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -618.870299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.870299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.022407 (E_RNA) where: Base-Base interactions energy: -458.513 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.000 local terms energy: -160.509230 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -47.141 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -612.310316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.310316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.386951 (E_RNA) where: Base-Base interactions energy: -453.749 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.002 local terms energy: -158.635540 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.522 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: 219 Temperature: 1.000000 Total energy: -602.489385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.489385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676641 (E_RNA) where: Base-Base interactions energy: -444.607 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.001 local terms energy: -158.068337 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.960 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: 219 Temperature: 1.050000 Total energy: -589.619906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.619906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.886311 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.591 local terms energy: -156.362410 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -559.540701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432338 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.625 local terms energy: -142.294339 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -570.980841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.102863 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.970 local terms energy: -152.132228 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -39.534 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: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -523.254123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.254123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.876159 (E_RNA) where: Base-Base interactions energy: -395.832 where: short stacking energy: -147.714 Base-Backbone interact. energy: 0.715 local terms energy: -130.758774 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -37.512 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: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -510.590357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.590357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.450425 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -132.087 Base-Backbone interact. energy: -0.582 local terms energy: -126.552304 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -504.998293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.998293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.898199 (E_RNA) where: Base-Base interactions energy: -377.967 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.102 local terms energy: -130.829379 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -483.582126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.582126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.231703 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -143.563 Base-Backbone interact. energy: 1.152 local terms energy: -101.474571 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -5.138 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -612.816117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.816117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.903689 (E_RNA) where: Base-Base interactions energy: -446.966 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.000 local terms energy: -165.937565 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.370 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -615.636169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.636169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.111555 (E_RNA) where: Base-Base interactions energy: -446.975 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.001 local terms energy: -169.136193 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -597.104880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.474699 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.007 local terms energy: -157.595860 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -46.721 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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -591.431385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.995238 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.290 local terms energy: -157.778595 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.936 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: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -558.237310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.237310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.452389 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -155.623 Base-Backbone interact. energy: 0.589 local terms energy: -140.836644 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -552.437416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.437416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.120959 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -152.002 Base-Backbone interact. energy: 0.842 local terms energy: -145.807289 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -518.510588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.423376 (E_RNA) where: Base-Base interactions energy: -386.246 where: short stacking energy: -144.507 Base-Backbone interact. energy: -1.252 local terms energy: -132.925347 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -38.972 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -536.639252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.639252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.836786 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -139.515 Base-Backbone interact. energy: 1.741 local terms energy: -140.149393 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -521.050733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.050733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.990866 (E_RNA) where: Base-Base interactions energy: -385.798 where: short stacking energy: -139.007 Base-Backbone interact. energy: 1.593 local terms energy: -138.785683 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -482.129683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.129683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.172062 (E_RNA) where: Base-Base interactions energy: -370.737 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.661 local terms energy: -111.773775 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -38.651 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: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -618.449442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.449442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.561094 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.014 local terms energy: -171.299717 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -620.507562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.507562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.737000 (E_RNA) where: Base-Base interactions energy: -450.821 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.004 local terms energy: -169.912262 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.287 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -598.292309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.292309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553898 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.122 local terms energy: -159.319677 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -603.509315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.509315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738107 (E_RNA) where: Base-Base interactions energy: -441.664 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.001 local terms energy: -162.073604 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -559.777202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.777202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451221 (E_RNA) where: Base-Base interactions energy: -424.160 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.133 local terms energy: -136.157515 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -40.040 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -525.462491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.462491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.862773 (E_RNA) where: Base-Base interactions energy: -394.234 where: short stacking energy: -138.745 Base-Backbone interact. energy: 0.012 local terms energy: -134.640041 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 3.400 (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: 221 Temperature: 1.200000 Total energy: -535.999158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.999158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.339279 (E_RNA) where: Base-Base interactions energy: -404.650 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.023 local terms energy: -134.666389 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -538.088876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.088876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.211819 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -145.514 Base-Backbone interact. energy: 0.688 local terms energy: -148.294207 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -40.399 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: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -523.311856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.311856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.464127 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -139.857 Base-Backbone interact. energy: 1.538 local terms energy: -132.386072 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -497.546487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.546487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.715727 (E_RNA) where: Base-Base interactions energy: -370.943 where: short stacking energy: -139.657 Base-Backbone interact. energy: 1.812 local terms energy: -132.584512 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -611.974268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.974268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.051159 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.335 local terms energy: -165.283135 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -610.768859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.768859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058880 (E_RNA) where: Base-Base interactions energy: -444.573 where: short stacking energy: -165.272 Base-Backbone interact. energy: 0.107 local terms energy: -166.593167 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -606.733679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.983081 (E_RNA) where: Base-Base interactions energy: -454.232 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.001 local terms energy: -152.750147 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.176 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -600.796601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.796601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085638 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.002 local terms energy: -159.545525 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -534.726651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.726651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.385992 (E_RNA) where: Base-Base interactions energy: -404.017 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.735 local terms energy: -131.633912 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -43.800 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -544.490158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.490158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.142029 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -146.544 Base-Backbone interact. energy: 1.179 local terms energy: -144.127139 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -527.370699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.370699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.075830 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -150.046 Base-Backbone interact. energy: -0.332 local terms energy: -132.043755 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -532.981120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.981120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.463685 (E_RNA) where: Base-Base interactions energy: -392.326 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.203 local terms energy: -140.934803 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -511.365834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.365834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139901 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.348 local terms energy: -120.612398 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -494.941596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.941596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.735105 (E_RNA) where: Base-Base interactions energy: -377.663 where: short stacking energy: -132.648 Base-Backbone interact. energy: 0.230 local terms energy: -118.302108 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -619.220352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.220352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.303227 (E_RNA) where: Base-Base interactions energy: -454.196 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.042 local terms energy: -165.065019 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -613.018817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.018817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.137364 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.002 local terms energy: -162.310979 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -599.894275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.894275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.117526 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.241 local terms energy: -160.398233 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -544.677955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.230089 (E_RNA) where: Base-Base interactions energy: -401.051 where: short stacking energy: -141.735 Base-Backbone interact. energy: 0.038 local terms energy: -145.216387 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -41.959 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: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -590.134165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.134165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550405 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.000 local terms energy: -157.892411 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -555.385365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.385365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.776217 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -149.301 Base-Backbone interact. energy: 1.012 local terms energy: -144.734423 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -40.250 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: 223 Temperature: 1.200000 Total energy: -531.258415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.258415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030188 (E_RNA) where: Base-Base interactions energy: -404.463 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.699 local terms energy: -126.868173 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -504.822894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.822894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.597331 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -138.853 Base-Backbone interact. energy: 2.132 local terms energy: -128.505720 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -34.750 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -505.853205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.853205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.601183 (E_RNA) where: Base-Base interactions energy: -391.533 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.345 local terms energy: -124.723316 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 10.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -512.347383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.347383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.437117 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -145.827 Base-Backbone interact. energy: 0.241 local terms energy: -113.409264 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -36.628 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: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -616.301008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.301008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.451885 (E_RNA) where: Base-Base interactions energy: -449.209 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.000 local terms energy: -167.242607 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.854 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: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -601.631704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.631704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686637 (E_RNA) where: Base-Base interactions energy: -446.297 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.001 local terms energy: -155.388547 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -602.476202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.476202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.544448 (E_RNA) where: Base-Base interactions energy: -444.246 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.042 local terms energy: -158.422987 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -564.029705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506951 (E_RNA) where: Base-Base interactions energy: -413.796 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.914 local terms energy: -149.797545 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -41.289 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: 224 Temperature: 1.100000 Total energy: -561.338772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.338772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.655975 (E_RNA) where: Base-Base interactions energy: -418.938 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.147 local terms energy: -143.571111 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -580.387385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529925 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.001 local terms energy: -146.968674 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -536.204748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.204748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.575377 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.903 local terms energy: -135.182193 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 2.371 (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: 224 Temperature: 1.250000 Total energy: -531.108255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.108255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.214630 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -142.248 Base-Backbone interact. energy: 0.157 local terms energy: -127.100476 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -39.927 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -513.970875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.970875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.713694 (E_RNA) where: Base-Base interactions energy: -384.764 where: short stacking energy: -139.381 Base-Backbone interact. energy: 0.789 local terms energy: -132.738228 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -500.364356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.364356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.671773 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.214 local terms energy: -132.488827 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -37.409 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -610.992202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.992202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.149088 (E_RNA) where: Base-Base interactions energy: -447.998 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.002 local terms energy: -163.149949 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -611.970220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.970220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.183238 (E_RNA) where: Base-Base interactions energy: -463.546 where: short stacking energy: -175.993 Base-Backbone interact. energy: -0.041 local terms energy: -148.595975 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.885 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -595.024228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.343457 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -151.962763 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -566.239132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.239132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.358421 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -156.427 Base-Backbone interact. energy: 2.652 local terms energy: -141.006929 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -40.636 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: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -541.435583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.435583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.902242 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -151.235 Base-Backbone interact. energy: -1.176 local terms energy: -131.378571 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -584.506477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996364 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.588 local terms energy: -154.415343 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.762 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: 225 Temperature: 1.200000 Total energy: -526.909930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.909930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.562028 (E_RNA) where: Base-Base interactions energy: -383.071 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.187 local terms energy: -147.303916 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -530.484263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.484263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.745181 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -137.747 Base-Backbone interact. energy: -1.104 local terms energy: -129.363838 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -37.078 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: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -524.688497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.688497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.709689 (E_RNA) where: Base-Base interactions energy: -399.895 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.804 local terms energy: -127.010704 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 3.021 (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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -494.034159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.444248 (E_RNA) where: Base-Base interactions energy: -366.168 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.607 local terms energy: -131.668923 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -610.051623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.051623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.398091 (E_RNA) where: Base-Base interactions energy: -443.901 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.002 local terms energy: -166.495320 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.448 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -616.527792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.527792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.660271 (E_RNA) where: Base-Base interactions energy: -461.165 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.000 local terms energy: -155.494785 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -53.396 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -592.988266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.988266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018056 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.000 local terms energy: -162.188040 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -49.786 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -562.730258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.730258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.154676 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -154.962 Base-Backbone interact. energy: 2.261 local terms energy: -150.456847 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -39.785 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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -586.721807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.721807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.909917 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.002 local terms energy: -154.671356 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -51.706 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: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -538.697803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.697803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327375 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -149.910 Base-Backbone interact. energy: 1.300 local terms energy: -137.792588 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -36.845 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: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -536.026252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.026252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.496485 (E_RNA) where: Base-Base interactions energy: -393.991 where: short stacking energy: -142.843 Base-Backbone interact. energy: -0.417 local terms energy: -142.088748 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -38.051 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -524.761571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.761571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.645074 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.315 local terms energy: -130.293436 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -36.451 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -513.357255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.357255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.305778 (E_RNA) where: Base-Base interactions energy: -387.787 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.556 local terms energy: -129.962983 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -503.965647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.965647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324374 (E_RNA) where: Base-Base interactions energy: -369.674 where: short stacking energy: -136.650 Base-Backbone interact. energy: -1.549 local terms energy: -135.101253 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -616.398330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.398330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.549471 (E_RNA) where: Base-Base interactions energy: -456.000 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.549056 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -620.998927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.998927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.130064 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.001 local terms energy: -173.091224 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -598.940037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.964278 (E_RNA) where: Base-Base interactions energy: -451.910 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.124 local terms energy: -146.960593 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -597.368505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.529328 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.000 local terms energy: -158.237303 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.896 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -554.102014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.587973 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -150.820 Base-Backbone interact. energy: -1.251 local terms energy: -141.415528 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -38.804 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -544.280826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.280826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606636 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -151.259 Base-Backbone interact. energy: 3.705 local terms energy: -138.611024 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -533.595680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.595680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.822237 (E_RNA) where: Base-Base interactions energy: -393.062 where: short stacking energy: -137.569 Base-Backbone interact. energy: -0.183 local terms energy: -141.576776 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -513.563589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.563589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.852743 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -139.546 Base-Backbone interact. energy: 0.728 local terms energy: -121.242082 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -36.775 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -518.208401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.208401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.941535 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -138.934 Base-Backbone interact. energy: 0.629 local terms energy: -124.641509 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -37.680 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -494.015972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.015972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.892514 (E_RNA) where: Base-Base interactions energy: -371.828 where: short stacking energy: -129.070 Base-Backbone interact. energy: -0.249 local terms energy: -128.815304 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 6.877 (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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -618.055215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.055215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.386892 (E_RNA) where: Base-Base interactions energy: -449.921 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.000 local terms energy: -168.465616 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -612.433496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.433496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.016397 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.001 local terms energy: -173.004702 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -598.589117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.589117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726539 (E_RNA) where: Base-Base interactions energy: -450.106 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.001 local terms energy: -149.706968 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -592.283278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438200 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.001 local terms energy: -151.836335 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.740 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -570.370430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.370430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.790260 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.438 local terms energy: -145.244532 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -38.803 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -545.512353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.512353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.805725 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -152.133 Base-Backbone interact. energy: 6.978 local terms energy: -131.970404 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -37.434 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -539.473708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.473708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.941838 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -149.048 Base-Backbone interact. energy: 2.105 local terms energy: -126.807356 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -39.565 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -511.186748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.186748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.887134 (E_RNA) where: Base-Base interactions energy: -389.099 where: short stacking energy: -140.197 Base-Backbone interact. energy: -1.399 local terms energy: -124.389057 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -510.429990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.429990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.675968 (E_RNA) where: Base-Base interactions energy: -388.900 where: short stacking energy: -144.290 Base-Backbone interact. energy: -1.903 local terms energy: -120.873033 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -35.144 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: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -486.346619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.346619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.733930 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -126.392 Base-Backbone interact. energy: 0.497 local terms energy: -136.915386 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -618.005269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.005269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.158416 (E_RNA) where: Base-Base interactions energy: -458.431 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.001 local terms energy: -159.726314 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -607.539523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.539523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655758 (E_RNA) where: Base-Base interactions energy: -453.296 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.001 local terms energy: -154.907586 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -600.398219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.398219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.670364 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.579 local terms energy: -165.847290 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -601.083016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.083016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.302976 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.750 local terms energy: -162.510097 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.725 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: 229 Temperature: 1.100000 Total energy: -571.188478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.424129 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.330 local terms energy: -151.161792 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -545.059174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.202110 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.422 local terms energy: -142.577136 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -544.028243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.028243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.456821 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.794 local terms energy: -144.416242 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -518.096290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.096290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.958984 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.510 local terms energy: -132.831732 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 4.863 (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: 229 Temperature: 1.300000 Total energy: -505.966136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.966136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.790594 (E_RNA) where: Base-Base interactions energy: -380.038 where: short stacking energy: -132.919 Base-Backbone interact. energy: -1.539 local terms energy: -131.213965 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 6.824 (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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -481.902524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.902524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.176063 (E_RNA) where: Base-Base interactions energy: -361.136 where: short stacking energy: -134.353 Base-Backbone interact. energy: 0.250 local terms energy: -126.289942 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -623.923166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.923166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.042156 (E_RNA) where: Base-Base interactions energy: -455.456 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.001 local terms energy: -168.828482 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -613.293663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.293663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.400808 (E_RNA) where: Base-Base interactions energy: -454.490 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.000 local terms energy: -158.910714 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -615.469372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.469372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.733072 (E_RNA) where: Base-Base interactions energy: -453.982 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.001 local terms energy: -161.749863 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.758 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -604.157130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.157130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.570645 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.002 local terms energy: -169.735035 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -546.705496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.705496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.898671 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.671 local terms energy: -140.577482 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -552.693722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585464 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.824 local terms energy: -142.058635 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -514.591485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.591485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.841512 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -143.089 Base-Backbone interact. energy: -0.498 local terms energy: -127.879792 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -520.571463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.571463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064983 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -142.673 Base-Backbone interact. energy: -1.069 local terms energy: -132.853362 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -37.670 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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -506.215436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.215436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.285464 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -142.224 Base-Backbone interact. energy: 1.060 local terms energy: -117.701989 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -36.511 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: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -487.524909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.576249 (E_RNA) where: Base-Base interactions energy: -370.004 where: short stacking energy: -133.123 Base-Backbone interact. energy: 1.225 local terms energy: -119.796435 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -36.894 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: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -621.406978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.406978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.498586 (E_RNA) where: Base-Base interactions energy: -452.909 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.421 local terms energy: -168.167732 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -607.386746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.386746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.664281 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.003 local terms energy: -160.979478 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.188 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -611.166886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.166886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.459070 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.003 local terms energy: -168.092177 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.637 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -608.641638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.938987 (E_RNA) where: Base-Base interactions energy: -449.629 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.000 local terms energy: -159.519147 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -535.802521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.802521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.270694 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.027 local terms energy: -124.216861 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -537.320627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.320627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.966963 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.718 local terms energy: -131.643261 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -550.522963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092120 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.850 local terms energy: -148.382253 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -40.055 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -527.483777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.483777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.499490 (E_RNA) where: Base-Base interactions energy: -394.852 where: short stacking energy: -137.485 Base-Backbone interact. energy: -0.593 local terms energy: -133.054713 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -508.025685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.025685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.952370 (E_RNA) where: Base-Base interactions energy: -388.584 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.183 local terms energy: -124.184882 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -490.707749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.707749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.153522 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -135.458 Base-Backbone interact. energy: 2.057 local terms energy: -124.516017 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -610.897157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.897157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.941365 (E_RNA) where: Base-Base interactions energy: -450.945 where: short stacking energy: -173.332 Base-Backbone interact. energy: -0.009 local terms energy: -159.986988 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -618.630305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.630305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.991598 (E_RNA) where: Base-Base interactions energy: -450.949 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.001 local terms energy: -168.925044 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -610.956628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.956628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267203 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.279 local terms energy: -166.954626 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -49.707 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -596.123652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241067 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.002 local terms energy: -161.143845 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -561.216573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.216573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.291466 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.518 local terms energy: -150.644453 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -547.128526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.128526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.249411 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -151.325 Base-Backbone interact. energy: 0.886 local terms energy: -141.772215 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -38.705 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: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -521.394126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.394126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.302122 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -144.405 Base-Backbone interact. energy: 0.055 local terms energy: -119.172000 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -39.452 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: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -519.605190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.605190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.166790 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -132.601 Base-Backbone interact. energy: 0.593 local terms energy: -139.742019 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 2.562 (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: 232 Temperature: 1.300000 Total energy: -534.334063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.334063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821240 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.053 local terms energy: -138.115525 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -497.115566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.115566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.052186 (E_RNA) where: Base-Base interactions energy: -371.309 where: short stacking energy: -130.119 Base-Backbone interact. energy: -0.096 local terms energy: -126.647462 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -36.460 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: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -606.403744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.403744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.586421 (E_RNA) where: Base-Base interactions energy: -447.169 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.001 local terms energy: -159.415814 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -48.745 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -611.421127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.421127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.670979 (E_RNA) where: Base-Base interactions energy: -452.609 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.001 local terms energy: -160.183162 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -602.388591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.388591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780570 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.002 local terms energy: -162.232492 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.660 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: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -586.818367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199513 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.159 local terms energy: -153.348199 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -549.603120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.603120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132211 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -143.882 Base-Backbone interact. energy: -1.304 local terms energy: -143.298564 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -38.270 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -541.183715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.167864 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.710 local terms energy: -139.023399 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -39.311 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -539.408261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.408261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.607084 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.335 local terms energy: -135.780719 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -536.205555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.205555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.046532 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -149.247 Base-Backbone interact. energy: 0.363 local terms energy: -137.206472 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -40.227 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: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -505.092694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.092694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930498 (E_RNA) where: Base-Base interactions energy: -383.377 where: short stacking energy: -135.062 Base-Backbone interact. energy: 2.015 local terms energy: -126.569221 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -491.561958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.561958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.624128 (E_RNA) where: Base-Base interactions energy: -376.094 where: short stacking energy: -137.435 Base-Backbone interact. energy: 1.534 local terms energy: -124.064514 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -622.594811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.594811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.761093 (E_RNA) where: Base-Base interactions energy: -454.032 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.000 local terms energy: -169.337071 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -606.858398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.858398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.287052 (E_RNA) where: Base-Base interactions energy: -444.513 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -162.772622 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -605.754833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.754833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.155912 (E_RNA) where: Base-Base interactions energy: -447.202 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.156 local terms energy: -158.797745 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -591.951383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500670 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.001 local terms energy: -153.168020 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -544.763068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.763068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.251055 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -143.979 Base-Backbone interact. energy: 2.011 local terms energy: -148.417243 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -541.969409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.969409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.999911 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -143.317 Base-Backbone interact. energy: 0.321 local terms energy: -148.198449 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -37.925 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -553.500453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.500453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.067993 (E_RNA) where: Base-Base interactions energy: -414.797 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.757 local terms energy: -138.513941 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -528.810648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.810648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.322212 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -143.227 Base-Backbone interact. energy: 2.324 local terms energy: -129.975874 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -501.867407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.867407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164678 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -135.834 Base-Backbone interact. energy: 4.466 local terms energy: -126.278096 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -496.014697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.014697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.127200 (E_RNA) where: Base-Base interactions energy: -376.779 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.716 local terms energy: -123.632594 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -621.858799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.858799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.071166 (E_RNA) where: Base-Base interactions energy: -456.982 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.042 local terms energy: -166.246531 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -614.780342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.780342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.057384 (E_RNA) where: Base-Base interactions energy: -447.205 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.004 local terms energy: -167.848384 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -600.982515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.982515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.512298 (E_RNA) where: Base-Base interactions energy: -453.362 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.001 local terms energy: -148.150162 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -47.805 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -599.909221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.909221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262607 (E_RNA) where: Base-Base interactions energy: -443.089 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.361 local terms energy: -156.813324 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -46.264 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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -565.691897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.477093 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.400 local terms energy: -153.153625 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -41.690 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -546.840429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.840429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337852 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.777 local terms energy: -138.295425 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -531.239104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.239104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.337124 (E_RNA) where: Base-Base interactions energy: -392.842 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.261 local terms energy: -140.233640 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -498.163050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.163050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.776043 (E_RNA) where: Base-Base interactions energy: -369.705 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.559 local terms energy: -130.511958 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -530.142516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.142516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.514764 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.415 local terms energy: -128.935058 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -501.197690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.197690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586473 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -140.899 Base-Backbone interact. energy: 0.034 local terms energy: -123.059580 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -626.784094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.784094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.083865 (E_RNA) where: Base-Base interactions energy: -456.650 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.041 local terms energy: -170.392754 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -601.152272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.152272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459396 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.041 local terms energy: -161.532316 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -47.657 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: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -589.196052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.484533 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.001 local terms energy: -152.162611 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.148 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -592.749939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.971884 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.001 local terms energy: -155.083840 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -554.266016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.266016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574295 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.580 local terms energy: -142.379446 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -41.746 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: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -543.370587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.370587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.998480 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -149.747 Base-Backbone interact. energy: 3.022 local terms energy: -146.749673 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -38.573 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: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -531.938306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.938306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.168972 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.335 local terms energy: -133.454128 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -485.017357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.017357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.591312 (E_RNA) where: Base-Base interactions energy: -368.155 where: short stacking energy: -130.449 Base-Backbone interact. energy: 0.977 local terms energy: -120.413135 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -34.947 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -516.065396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.065396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.451640 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.809 local terms energy: -127.418612 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -506.909568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.909568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.444088 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.683 local terms energy: -131.522740 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -609.403106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.403106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.556353 (E_RNA) where: Base-Base interactions energy: -446.798 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.125 local terms energy: -162.633138 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -603.266391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.266391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.483708 (E_RNA) where: Base-Base interactions energy: -444.201 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.240 local terms energy: -159.042859 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.654 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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -601.975895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.975895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.230439 (E_RNA) where: Base-Base interactions energy: -447.563 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.001 local terms energy: -154.666927 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -603.475428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.605302 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.004 local terms energy: -158.290166 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -561.608870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.608870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905693 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.401 local terms energy: -147.905165 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -548.034667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.034667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.032940 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.789 local terms energy: -136.603641 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -546.888911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.888911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.490316 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -150.683 Base-Backbone interact. energy: 4.482 local terms energy: -149.287744 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -526.638963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.638963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.610590 (E_RNA) where: Base-Base interactions energy: -402.881 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.229 local terms energy: -125.500778 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -481.827323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.827323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.848106 (E_RNA) where: Base-Base interactions energy: -358.226 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.993 local terms energy: -124.629016 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 2.021 (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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -512.518881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.518881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.193577 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.180 local terms energy: -128.102806 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -611.405937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.405937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.578376 (E_RNA) where: Base-Base interactions energy: -449.338 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.239 local terms energy: -162.001717 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -604.251371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.251371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.727534 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.127 local terms energy: -162.857384 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -50.465 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -601.663262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.663262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.792211 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.326 local terms energy: -160.564568 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -593.843357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.065222 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.010 local terms energy: -157.445804 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -557.873482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.873482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.215292 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -155.584 Base-Backbone interact. energy: 1.719 local terms energy: -142.080156 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -38.313 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -558.181257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.181257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883309 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -151.583 Base-Backbone interact. energy: -1.045 local terms energy: -146.694195 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -38.758 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: 238 Temperature: 1.200000 Total energy: -527.976782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.976782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.964048 (E_RNA) where: Base-Base interactions energy: -399.069 where: short stacking energy: -142.512 Base-Backbone interact. energy: 0.277 local terms energy: -132.172497 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -38.261 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -522.723034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.875122 (E_RNA) where: Base-Base interactions energy: -392.152 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.651 local terms energy: -131.072225 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -40.238 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: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -511.319094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.319094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.757080 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -138.229 Base-Backbone interact. energy: 4.135 local terms energy: -139.600456 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -38.643 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -452.429061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.429061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.070024 (E_RNA) where: Base-Base interactions energy: -342.050 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.204 local terms energy: -115.815730 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -618.832755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.832755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.959073 (E_RNA) where: Base-Base interactions energy: -458.594 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.056 local terms energy: -160.309134 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -608.696415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.985894 (E_RNA) where: Base-Base interactions energy: -445.092 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.314 local terms energy: -163.579557 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -603.959573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.959573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319628 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.001 local terms energy: -164.960644 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -588.346977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618681 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.002 local terms energy: -148.598789 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -45.971 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -546.762829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.762829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932021 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.871 local terms energy: -142.106936 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -544.576145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.449829 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -150.764 Base-Backbone interact. energy: -1.736 local terms energy: -133.272496 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -41.531 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: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -520.331171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.331171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.194162 (E_RNA) where: Base-Base interactions energy: -387.636 where: short stacking energy: -140.176 Base-Backbone interact. energy: 2.100 local terms energy: -135.657781 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -37.596 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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -538.099199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.076156 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -145.441 Base-Backbone interact. energy: 0.551 local terms energy: -128.768975 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -504.206086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.206086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.011893 (E_RNA) where: Base-Base interactions energy: -384.491 where: short stacking energy: -138.496 Base-Backbone interact. energy: -0.292 local terms energy: -120.228382 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -452.833151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.833151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.252044 (E_RNA) where: Base-Base interactions energy: -338.005 where: short stacking energy: -122.627 Base-Backbone interact. energy: -0.548 local terms energy: -124.699026 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -618.928597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.928597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.061924 (E_RNA) where: Base-Base interactions energy: -454.961 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.008 local terms energy: -164.093225 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.354 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: 240 Temperature: 0.950000 Total energy: -609.617299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.617299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.953784 (E_RNA) where: Base-Base interactions energy: -445.956 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.044 local terms energy: -163.953579 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -607.139366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.139366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368077 (E_RNA) where: Base-Base interactions energy: -448.307 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.001 local terms energy: -159.059841 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.031 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -592.177729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296332 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.170 local terms energy: -159.115580 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -51.426 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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -572.713770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220132 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -151.591 Base-Backbone interact. energy: 0.159 local terms energy: -150.973136 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -553.739232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.739232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.336301 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -147.128 Base-Backbone interact. energy: -1.091 local terms energy: -137.675075 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -38.620 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -539.532895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.532895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.752478 (E_RNA) where: Base-Base interactions energy: -405.258 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.901 local terms energy: -133.594155 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -531.751774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.751774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.262124 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -146.757 Base-Backbone interact. energy: -1.022 local terms energy: -122.966554 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -517.664996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.664996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.925843 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.484 local terms energy: -138.355788 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -452.792744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.792744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.520075 (E_RNA) where: Base-Base interactions energy: -332.308 where: short stacking energy: -125.827 Base-Backbone interact. energy: 0.436 local terms energy: -126.647807 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -33.504 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -620.640121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.640121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.756362 (E_RNA) where: Base-Base interactions energy: -452.416 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.632 local terms energy: -167.708319 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -50.780 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: 241 Temperature: 0.950000 Total energy: -611.739826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.739826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.015652 (E_RNA) where: Base-Base interactions energy: -452.799 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.006 local terms energy: -159.211082 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -603.396486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.396486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.484828 (E_RNA) where: Base-Base interactions energy: -453.427 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.001 local terms energy: -150.056733 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -601.626606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.942860 (E_RNA) where: Base-Base interactions energy: -435.209 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.122 local terms energy: -166.611704 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -51.186 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -565.115500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.115500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684977 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -152.162 Base-Backbone interact. energy: -1.328 local terms energy: -142.489975 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -542.419242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.419242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.075840 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.454 local terms energy: -129.182636 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -531.598566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.598566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949917 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -147.170 Base-Backbone interact. energy: 0.341 local terms energy: -143.645999 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -530.295967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.295967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.105249 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -140.520 Base-Backbone interact. energy: 4.383 local terms energy: -144.330107 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -535.828621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.828621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.552895 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -146.603 Base-Backbone interact. energy: -0.079 local terms energy: -128.944660 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -444.645618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.645618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.752684 (E_RNA) where: Base-Base interactions energy: -334.913 where: short stacking energy: -127.553 Base-Backbone interact. energy: -0.086 local terms energy: -119.753938 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 10.107 (S_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: -613.609079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.609079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.131593 (E_RNA) where: Base-Base interactions energy: -445.975 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.007 local terms energy: -168.149327 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -615.420158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.420158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.612427 (E_RNA) where: Base-Base interactions energy: -450.555 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.001 local terms energy: -165.056907 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -605.938278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.938278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.230063 (E_RNA) where: Base-Base interactions energy: -446.716 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.007 local terms energy: -159.507043 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -589.094863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.094863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349010 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.001 local terms energy: -162.613838 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -560.596682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.596682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011223 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.166 local terms energy: -142.361753 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -553.788548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.788548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.678844 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -148.236 Base-Backbone interact. energy: 0.565 local terms energy: -143.420438 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -40.382 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: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -542.145079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.145079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.232229 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.586 local terms energy: -152.384684 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -518.680013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.680013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.714490 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.797 local terms energy: -137.006304 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 5.034 (S_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: 242 Temperature: 1.300000 Total energy: -512.286690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.286690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.852389 (E_RNA) where: Base-Base interactions energy: -381.860 where: short stacking energy: -139.152 Base-Backbone interact. energy: 1.732 local terms energy: -132.723891 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -440.951365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.951365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.251684 (E_RNA) where: Base-Base interactions energy: -343.509 where: short stacking energy: -123.730 Base-Backbone interact. energy: 3.446 local terms energy: -108.189119 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 7.300 (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: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -612.158716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.158716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.215950 (E_RNA) where: Base-Base interactions energy: -457.280 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.000 local terms energy: -154.936049 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -613.556876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.556876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.134368 (E_RNA) where: Base-Base interactions energy: -445.052 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.046 local terms energy: -169.217099 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -612.720184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.720184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.927262 (E_RNA) where: Base-Base interactions energy: -454.128 where: short stacking energy: -172.276 Base-Backbone interact. energy: 0.892 local terms energy: -159.690613 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -592.406476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.406476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426928 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.042 local terms energy: -159.542626 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -551.085844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.085844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.561763 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.188 local terms energy: -138.698077 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -38.241 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -534.551041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.551041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.170932 (E_RNA) where: Base-Base interactions energy: -406.416 where: short stacking energy: -143.471 Base-Backbone interact. energy: 0.229 local terms energy: -129.983906 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -539.967858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.967858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.571111 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -144.448 Base-Backbone interact. energy: 0.854 local terms energy: -135.931836 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -525.629549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.629549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.206780 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -138.521 Base-Backbone interact. energy: -1.521 local terms energy: -120.493414 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -38.165 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -539.734523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.734523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.388681 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -145.356 Base-Backbone interact. energy: -1.033 local terms energy: -138.498476 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -428.887720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.887720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.532666 (E_RNA) where: Base-Base interactions energy: -324.155 where: short stacking energy: -122.507 Base-Backbone interact. energy: 4.894 local terms energy: -114.270964 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -613.940759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.940759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.067717 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.003 local terms energy: -160.397420 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.665 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: 244 Temperature: 0.950000 Total energy: -613.601303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.601303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.717205 (E_RNA) where: Base-Base interactions energy: -448.948 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.156 local terms energy: -164.612765 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -596.226025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376756 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.401 local terms energy: -158.739834 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -594.119158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.119158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670466 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.000 local terms energy: -155.560184 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -552.823384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.823384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803025 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -155.108 Base-Backbone interact. energy: -1.730 local terms energy: -140.958668 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 1.980 (S_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: 244 Temperature: 1.150000 Total energy: -554.511927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.511927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.042312 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.221 local terms energy: -137.500842 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -538.726904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.726904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.568821 (E_RNA) where: Base-Base interactions energy: -406.695 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.545 local terms energy: -133.329089 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -535.937628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.937628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894628 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -149.154 Base-Backbone interact. energy: 1.914 local terms energy: -129.258292 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -34.682 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -526.577123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.577123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.224531 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -148.369 Base-Backbone interact. energy: 3.216 local terms energy: -121.597809 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -421.387281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.387281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.881810 (E_RNA) where: Base-Base interactions energy: -316.568 where: short stacking energy: -110.089 Base-Backbone interact. energy: 1.787 local terms energy: -111.100814 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -30.304 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: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -614.126457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.126457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.324024 (E_RNA) where: Base-Base interactions energy: -452.016 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.000 local terms energy: -162.307980 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.197 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -613.711166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.711166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.914496 (E_RNA) where: Base-Base interactions energy: -454.198 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.002 local terms energy: -159.714908 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -48.664 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: 245 Temperature: 1.000000 Total energy: -597.160489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.160489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386185 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.006 local terms energy: -155.252832 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -600.107441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.107441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613742 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.609 local terms energy: -162.502301 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -51.044 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -553.837354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.285690 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -148.110 Base-Backbone interact. energy: -1.153 local terms energy: -142.052301 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -554.107316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.816703 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -150.518 Base-Backbone interact. energy: 0.230 local terms energy: -139.204034 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -525.157860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.157860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.055526 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.674 local terms energy: -132.936528 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -516.358101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.386536 (E_RNA) where: Base-Base interactions energy: -389.793 where: short stacking energy: -140.086 Base-Backbone interact. energy: 1.866 local terms energy: -132.459621 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -536.604332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.018617 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -139.727 Base-Backbone interact. energy: 0.184 local terms energy: -145.573144 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -37.698 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: 245 Temperature: 1.350000 Total energy: -451.480976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.480976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.351064 (E_RNA) where: Base-Base interactions energy: -343.216 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.104 local terms energy: -115.031412 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -618.090422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.090422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.309875 (E_RNA) where: Base-Base interactions energy: -451.142 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.000 local terms energy: -167.168070 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -611.725010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.725010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.792734 (E_RNA) where: Base-Base interactions energy: -456.257 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.255 local terms energy: -155.279877 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.360681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.708857 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.007 local terms energy: -153.306545 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -595.848570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.848570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.107708 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.159 local terms energy: -160.395568 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -549.571569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.571569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.316344 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -148.956 Base-Backbone interact. energy: 0.398 local terms energy: -146.682799 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -556.533594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749425 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -151.912 Base-Backbone interact. energy: 2.082 local terms energy: -138.272459 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -521.709248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.709248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.021715 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -142.429 Base-Backbone interact. energy: 2.006 local terms energy: -137.446061 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -525.241478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.729022 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.093 local terms energy: -127.313683 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -38.931 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -513.800658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.800658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.954173 (E_RNA) where: Base-Base interactions energy: -377.548 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.201 local terms energy: -137.205713 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -40.480 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: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -456.878348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.878348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.382531 (E_RNA) where: Base-Base interactions energy: -335.041 where: short stacking energy: -131.702 Base-Backbone interact. energy: 0.959 local terms energy: -129.300584 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -621.324066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.324066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.483240 (E_RNA) where: Base-Base interactions energy: -451.877 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.575 local terms energy: -169.627789 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -615.282561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.282561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.406708 (E_RNA) where: Base-Base interactions energy: -445.114 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.000 local terms energy: -170.292207 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -608.992133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.992133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099698 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.000 local terms energy: -163.289168 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -597.512146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.512146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657086 (E_RNA) where: Base-Base interactions energy: -446.353 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.000 local terms energy: -151.303242 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -551.478348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.478348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.279614 (E_RNA) where: Base-Base interactions energy: -406.225 where: short stacking energy: -149.381 Base-Backbone interact. energy: 2.019 local terms energy: -148.073517 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -548.267025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.267025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.716086 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -148.509 Base-Backbone interact. energy: -2.060 local terms energy: -133.490611 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -38.607 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -532.508773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.508773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.517546 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -141.138 Base-Backbone interact. energy: 1.015 local terms energy: -145.319913 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -533.007091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.007091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.533759 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -141.087 Base-Backbone interact. energy: 0.407 local terms energy: -138.759880 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -38.347 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: 247 Temperature: 1.300000 Total energy: -501.921054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.921054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552620 (E_RNA) where: Base-Base interactions energy: -362.909 where: short stacking energy: -133.026 Base-Backbone interact. energy: 0.006 local terms energy: -144.649134 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -447.858644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.858644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.249627 (E_RNA) where: Base-Base interactions energy: -326.059 where: short stacking energy: -114.375 Base-Backbone interact. energy: -0.326 local terms energy: -125.864347 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 4.391 (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: 248 Temperature: 0.900000 Total energy: -612.748730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.748730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.885800 (E_RNA) where: Base-Base interactions energy: -456.373 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.000 local terms energy: -156.512717 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -615.173054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.173054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.803394 (E_RNA) where: Base-Base interactions energy: -452.980 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.001 local terms energy: -164.313431 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -614.004829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.004829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.294624 (E_RNA) where: Base-Base interactions energy: -451.957 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.001 local terms energy: -162.336686 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -604.649035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858416 (E_RNA) where: Base-Base interactions energy: -445.254 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.001 local terms energy: -159.603725 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.408 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -552.233471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.233471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.480568 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.528 local terms energy: -138.487044 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -555.665306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.525635 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.105 local terms energy: -146.531920 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -41.250 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: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -548.441238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.441238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263122 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.417 local terms energy: -148.772007 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -43.277 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -527.309522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.309522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.982892 (E_RNA) where: Base-Base interactions energy: -387.696 where: short stacking energy: -138.479 Base-Backbone interact. energy: 1.069 local terms energy: -141.355568 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -496.972227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.847782 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -136.347 Base-Backbone interact. energy: -1.522 local terms energy: -110.635247 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -34.783 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: 248 Temperature: 1.350000 Total energy: -444.505989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.505989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.380505 (E_RNA) where: Base-Base interactions energy: -324.113 where: short stacking energy: -118.704 Base-Backbone interact. energy: -0.203 local terms energy: -128.064359 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.025337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.025337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.335622 (E_RNA) where: Base-Base interactions energy: -455.294 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.041 local terms energy: -152.999879 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -621.271314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.271314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.568492 (E_RNA) where: Base-Base interactions energy: -447.516 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.000 local terms energy: -174.051943 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.038 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -606.531854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.531854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.834067 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.043 local terms energy: -161.413725 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -609.605105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.605105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.695080 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.003 local terms energy: -170.817149 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -542.330437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.330437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.897887 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -141.837 Base-Backbone interact. energy: 0.874 local terms energy: -143.469781 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -550.300515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.300515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820288 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.845 local terms energy: -138.643464 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -41.482 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: -544.372515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.372515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.207655 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -143.744 Base-Backbone interact. energy: 4.519 local terms energy: -139.460945 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -532.934045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.934045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706856 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -151.901 Base-Backbone interact. energy: 2.828 local terms energy: -127.248979 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -40.469 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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -510.018261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.018261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687502 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -140.496 Base-Backbone interact. energy: 0.250 local terms energy: -120.139437 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -446.408954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.408954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.389930 (E_RNA) where: Base-Base interactions energy: -318.768 where: short stacking energy: -116.672 Base-Backbone interact. energy: -1.186 local terms energy: -132.435613 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -31.492 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: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -612.598121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.598121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.989847 (E_RNA) where: Base-Base interactions energy: -449.006 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.240 local terms energy: -163.743481 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.218 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: 250 Temperature: 0.950000 Total energy: -610.412656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.618408 (E_RNA) where: Base-Base interactions energy: -451.259 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.000 local terms energy: -159.359167 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -607.177041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354788 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.291 local terms energy: -160.627681 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -589.909717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159455 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.001 local terms energy: -143.880802 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -564.198152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.121679 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.234 local terms energy: -151.422076 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -40.750 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -538.647127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.213748 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -143.897 Base-Backbone interact. energy: 1.660 local terms energy: -141.751857 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -526.223147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.223147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.691644 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -140.777 Base-Backbone interact. energy: -0.389 local terms energy: -135.403957 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -517.113537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.113537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.369185 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -140.934 Base-Backbone interact. energy: -1.009 local terms energy: -134.920265 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -36.140 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -505.972255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.972255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.385212 (E_RNA) where: Base-Base interactions energy: -365.257 where: short stacking energy: -135.112 Base-Backbone interact. energy: 0.535 local terms energy: -145.662531 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -436.757090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.757090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.069268 (E_RNA) where: Base-Base interactions energy: -318.575 where: short stacking energy: -111.911 Base-Backbone interact. energy: -0.583 local terms energy: -123.911165 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -611.820439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.820439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.202814 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.001 local terms energy: -166.278880 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.174 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: 251 Temperature: 0.950000 Total energy: -609.547982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.547982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.731945 (E_RNA) where: Base-Base interactions energy: -453.900 where: short stacking energy: -176.009 Base-Backbone interact. energy: -0.696 local terms energy: -155.135486 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -49.357 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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -609.002589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.002589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286091 (E_RNA) where: Base-Base interactions energy: -443.674 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.488 local terms energy: -165.123972 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -593.081553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281180 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -154.592072 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -47.772 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: 251 Temperature: 1.100000 Total energy: -567.984237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.984237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.293305 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.376 local terms energy: -143.045728 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -43.248 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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -544.834882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.834882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.983874 (E_RNA) where: Base-Base interactions energy: -403.069 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.599 local terms energy: -144.480055 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -538.031168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.031168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.573733 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.724 local terms energy: -145.715909 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 3.543 (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: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -514.165658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.165658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.485768 (E_RNA) where: Base-Base interactions energy: -384.593 where: short stacking energy: -141.618 Base-Backbone interact. energy: -0.002 local terms energy: -131.890327 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -35.241 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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -518.495682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.495682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.093841 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.571 local terms energy: -127.996134 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -454.066868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.066868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.387198 (E_RNA) where: Base-Base interactions energy: -343.692 where: short stacking energy: -122.180 Base-Backbone interact. energy: 0.379 local terms energy: -114.074802 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -610.912493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.072985 (E_RNA) where: Base-Base interactions energy: -450.176 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.001 local terms energy: -160.896501 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -50.746 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -607.797725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.056702 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.002 local terms energy: -167.926063 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -51.653 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -586.705621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.733583 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.140 local terms energy: -146.044983 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -604.071538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.071538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221779 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.000 local terms energy: -163.469203 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -565.916328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.916328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.695154 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -155.909 Base-Backbone interact. energy: 3.966 local terms energy: -146.183384 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -534.028446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.028446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.237572 (E_RNA) where: Base-Base interactions energy: -401.066 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.750 local terms energy: -137.421925 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 5.209 (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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -549.532308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.532308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929451 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -148.019 Base-Backbone interact. energy: 2.919 local terms energy: -145.402933 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -484.482496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.482496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.580932 (E_RNA) where: Base-Base interactions energy: -370.684 where: short stacking energy: -132.771 Base-Backbone interact. energy: 0.065 local terms energy: -121.962169 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -534.877236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.877236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.137277 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.401 local terms energy: -136.558487 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -446.116433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.116433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.955924 (E_RNA) where: Base-Base interactions energy: -328.365 where: short stacking energy: -113.551 Base-Backbone interact. energy: 0.780 local terms energy: -124.370792 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 5.839 (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: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.760955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.760955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901797 (E_RNA) where: Base-Base interactions energy: -453.534 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.001 local terms energy: -154.366744 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -47.005 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -598.726875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917728 (E_RNA) where: Base-Base interactions energy: -438.425 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.006 local terms energy: -160.486735 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.403 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -610.859541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.859541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.956018 (E_RNA) where: Base-Base interactions energy: -451.347 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.003 local terms energy: -159.606871 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.358 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -599.542328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677433 (E_RNA) where: Base-Base interactions energy: -448.623 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.002 local terms energy: -151.052696 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.562 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -569.773918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477364 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -159.757 Base-Backbone interact. energy: 2.507 local terms energy: -148.341428 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -549.809469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.809469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.424782 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -154.529 Base-Backbone interact. energy: 0.393 local terms energy: -135.718549 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -534.377106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.377106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.142255 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -152.883 Base-Backbone interact. energy: 0.993 local terms energy: -126.148464 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -541.503421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.503421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905663 (E_RNA) where: Base-Base interactions energy: -407.726 where: short stacking energy: -146.926 Base-Backbone interact. energy: -0.240 local terms energy: -134.939185 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -41.934 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: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -492.595702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.595702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.943862 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -136.007 Base-Backbone interact. energy: 5.445 local terms energy: -128.593268 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -432.104684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.104684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.056054 (E_RNA) where: Base-Base interactions energy: -330.609 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.658 local terms energy: -106.789647 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -608.177041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.177041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.228951 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.001 local terms energy: -164.145435 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -47.285 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: 254 Temperature: 0.950000 Total energy: -603.922652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.031736 (E_RNA) where: Base-Base interactions energy: -450.438 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.004 local terms energy: -153.589996 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -601.444169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.444169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.675997 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.124 local terms energy: -161.447172 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -585.975992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421300 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.041 local terms energy: -156.634924 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -574.275923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.275923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.885404 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.608 local terms energy: -147.976178 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -41.818 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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -545.146709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.146709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.801265 (E_RNA) where: Base-Base interactions energy: -402.384 where: short stacking energy: -143.214 Base-Backbone interact. energy: 0.512 local terms energy: -143.928842 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -37.719 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -552.749951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602666 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -156.125 Base-Backbone interact. energy: 1.956 local terms energy: -145.092496 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -41.114 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -522.925607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.925607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.143866 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.643 local terms energy: -125.845256 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -479.903075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.903075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.606451 (E_RNA) where: Base-Base interactions energy: -354.269 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.284 local terms energy: -130.053317 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -453.036513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.036513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.244412 (E_RNA) where: Base-Base interactions energy: -333.222 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.665 local terms energy: -125.357608 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 6.208 (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: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -605.436787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.436787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.706109 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.000 local terms energy: -161.047557 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -47.576 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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -607.400725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.400725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717862 (E_RNA) where: Base-Base interactions energy: -454.769 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.003 local terms energy: -152.946011 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -48.844 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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -591.456050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.456050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.621639 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.001 local terms energy: -156.164379 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -595.434723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.656114 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -162.221 Base-Backbone interact. energy: 0.408 local terms energy: -155.922144 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -566.912320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.912320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727749 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.596 local terms energy: -147.023523 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -545.615192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.676314 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.293 local terms energy: -145.967384 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -532.862417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.862417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.122582 (E_RNA) where: Base-Base interactions energy: -395.359 where: short stacking energy: -142.994 Base-Backbone interact. energy: 0.224 local terms energy: -138.987751 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -520.692541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.692541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.978521 (E_RNA) where: Base-Base interactions energy: -386.666 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.447 local terms energy: -135.865449 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -468.538414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.538414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.471706 (E_RNA) where: Base-Base interactions energy: -360.333 where: short stacking energy: -134.543 Base-Backbone interact. energy: -0.471 local terms energy: -110.667435 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -485.122529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.122529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.337586 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -132.711 Base-Backbone interact. energy: -0.509 local terms energy: -114.000512 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -35.405 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: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -617.780155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.780155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.252341 (E_RNA) where: Base-Base interactions energy: -452.847 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.279 local terms energy: -165.125845 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -594.219351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357202 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.293 local terms energy: -151.277084 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.704 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: 256 Temperature: 1.000000 Total energy: -610.974497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.974497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.228048 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.001 local terms energy: -173.304565 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -611.483872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.483872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.739080 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.239 local terms energy: -169.520695 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -579.786546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.399731 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.761 local terms energy: -148.917292 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -41.975 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -539.104011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.104011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.512438 (E_RNA) where: Base-Base interactions energy: -398.039 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.024 local terms energy: -141.449983 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -41.791 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -538.937542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.937542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.913000 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -142.484 Base-Backbone interact. energy: 0.095 local terms energy: -134.602291 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -545.576450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628801 (E_RNA) where: Base-Base interactions energy: -405.375 where: short stacking energy: -139.768 Base-Backbone interact. energy: -0.010 local terms energy: -141.244571 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -40.142 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -483.059594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.059594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.037042 (E_RNA) where: Base-Base interactions energy: -368.900 where: short stacking energy: -137.188 Base-Backbone interact. energy: 2.314 local terms energy: -119.451499 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -455.588114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.588114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.645491 (E_RNA) where: Base-Base interactions energy: -344.878 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.568 local terms energy: -118.199520 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -615.493796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.493796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.597831 (E_RNA) where: Base-Base interactions energy: -450.528 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.001 local terms energy: -165.068658 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -607.174164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390371 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.042 local terms energy: -166.007944 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.407 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: 257 Temperature: 1.000000 Total energy: -595.524961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.664860 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.047 local terms energy: -160.214856 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -46.122 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -568.618471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228053 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -155.229 Base-Backbone interact. energy: 0.352 local terms energy: -151.192478 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -39.914 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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -580.636050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.636050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.772000 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.338 local terms energy: -152.697177 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -48.549 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -547.657894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.657894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.556791 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -154.835 Base-Backbone interact. energy: 0.928 local terms energy: -137.987178 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 2.899 (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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -534.295010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.295010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.469536 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -147.981 Base-Backbone interact. energy: 3.153 local terms energy: -123.434210 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -519.716619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.180102 (E_RNA) where: Base-Base interactions energy: -386.298 where: short stacking energy: -137.604 Base-Backbone interact. energy: 2.170 local terms energy: -137.051926 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 1.463 (S_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: 257 Temperature: 1.300000 Total energy: -491.613988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.613988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.430907 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -132.306 Base-Backbone interact. energy: -0.281 local terms energy: -127.315182 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 4.817 (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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -492.853909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.853909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.326947 (E_RNA) where: Base-Base interactions energy: -360.854 where: short stacking energy: -129.431 Base-Backbone interact. energy: 0.007 local terms energy: -133.479697 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -619.148608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.148608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.416081 (E_RNA) where: Base-Base interactions energy: -458.658 where: short stacking energy: -176.463 Base-Backbone interact. energy: -0.001 local terms energy: -160.756867 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -597.724614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954187 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.002 local terms energy: -162.615968 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.907 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -599.461746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.564436 (E_RNA) where: Base-Base interactions energy: -448.313 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.001 local terms energy: -151.250491 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -576.722520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.722520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.156802 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -157.706 Base-Backbone interact. energy: 0.077 local terms energy: -149.276291 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -40.987 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: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -597.903620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.903620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.102616 (E_RNA) where: Base-Base interactions energy: -447.340 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -150.761737 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.379 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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -527.124523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.124523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.050309 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.659 local terms energy: -130.386327 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -37.643 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -554.217671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.217671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677447 (E_RNA) where: Base-Base interactions energy: -411.177 where: short stacking energy: -151.413 Base-Backbone interact. energy: 0.834 local terms energy: -144.334460 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -518.375366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.375366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.752348 (E_RNA) where: Base-Base interactions energy: -395.887 where: short stacking energy: -139.974 Base-Backbone interact. energy: 1.648 local terms energy: -126.513027 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -488.728248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.728248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.871837 (E_RNA) where: Base-Base interactions energy: -373.063 where: short stacking energy: -136.343 Base-Backbone interact. energy: 2.610 local terms energy: -121.417977 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -488.743363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.743363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.290735 (E_RNA) where: Base-Base interactions energy: -365.218 where: short stacking energy: -132.335 Base-Backbone interact. energy: 0.480 local terms energy: -126.552671 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -620.872428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.872428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.085054 (E_RNA) where: Base-Base interactions energy: -450.642 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.000 local terms energy: -170.443027 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -603.173697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.173697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.571263 (E_RNA) where: Base-Base interactions energy: -446.758 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.002 local terms energy: -156.812180 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -600.172632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361305 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.215 local terms energy: -166.590443 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -592.125313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646682 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.154 local terms energy: -165.417779 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.904 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -558.202691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.202691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.694161 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -150.663 Base-Backbone interact. energy: 1.485 local terms energy: -143.641022 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -38.635 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -557.930903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.819711 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.810 local terms energy: -137.217325 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -526.037395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.037395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168568 (E_RNA) where: Base-Base interactions energy: -398.835 where: short stacking energy: -149.454 Base-Backbone interact. energy: -1.556 local terms energy: -129.777230 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -520.256444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.256444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.049105 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -145.916 Base-Backbone interact. energy: -1.183 local terms energy: -126.814621 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -503.814423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.814423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364946 (E_RNA) where: Base-Base interactions energy: -381.044 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.328 local terms energy: -122.993529 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -486.583361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.583361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.836272 (E_RNA) where: Base-Base interactions energy: -378.386 where: short stacking energy: -141.346 Base-Backbone interact. energy: 0.132 local terms energy: -115.582191 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.762633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.762633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.093002 (E_RNA) where: Base-Base interactions energy: -446.549 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.000 local terms energy: -164.543809 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.145 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -610.452829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.452829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.942826 (E_RNA) where: Base-Base interactions energy: -455.635 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.281 local terms energy: -155.026961 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -598.854470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.854470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245303 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -156.381056 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -596.336667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.336667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447659 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.005 local terms energy: -156.087259 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -51.839 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -569.195089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.195089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642527 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.586 local terms energy: -139.398698 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -555.710941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.710941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367563 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.284 local terms energy: -150.757295 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -533.449134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.449134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420837 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -144.386 Base-Backbone interact. energy: 1.733 local terms energy: -131.064036 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -508.684819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.684819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.796464 (E_RNA) where: Base-Base interactions energy: -377.862 where: short stacking energy: -134.070 Base-Backbone interact. energy: -1.249 local terms energy: -131.685877 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -519.498017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.498017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.056906 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -146.231 Base-Backbone interact. energy: 0.022 local terms energy: -130.115519 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -471.481139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.481139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.118345 (E_RNA) where: Base-Base interactions energy: -361.216 where: short stacking energy: -133.008 Base-Backbone interact. energy: 4.616 local terms energy: -118.518610 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -612.972338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.972338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.133317 (E_RNA) where: Base-Base interactions energy: -455.771 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.042 local terms energy: -157.320985 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -50.357 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: 261 Temperature: 0.950000 Total energy: -609.969169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.969169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.404716 (E_RNA) where: Base-Base interactions energy: -446.991 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.042 local terms energy: -163.371816 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.900 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -600.370612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.370612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451785 (E_RNA) where: Base-Base interactions energy: -450.343 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.127 local terms energy: -149.982662 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -591.596673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.664871 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.001 local terms energy: -155.688369 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -49.100 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -573.398556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728824 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.117 local terms energy: -151.399018 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -39.996 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -564.957026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335685 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -150.066 Base-Backbone interact. energy: -1.026 local terms energy: -146.697752 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -42.327 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -523.192239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.192239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.249062 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.410 local terms energy: -136.348503 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -518.981407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.981407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.231686 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -136.664 Base-Backbone interact. energy: 0.845 local terms energy: -141.538493 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -37.005 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -515.626916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.626916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.704689 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.069 local terms energy: -134.296099 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -469.829296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.829296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.273126 (E_RNA) where: Base-Base interactions energy: -352.021 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.294 local terms energy: -121.958183 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 4.444 (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: 262 Temperature: 0.900000 Total energy: -617.823222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.823222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.036827 (E_RNA) where: Base-Base interactions energy: -454.980 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.001 local terms energy: -163.054998 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -607.354616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.354616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656945 (E_RNA) where: Base-Base interactions energy: -454.398 where: short stacking energy: -173.452 Base-Backbone interact. energy: -0.243 local terms energy: -153.016061 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -47.553 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: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -606.113428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.113428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.365799 (E_RNA) where: Base-Base interactions energy: -444.831 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.000 local terms energy: -161.534412 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -584.528119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.528119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.821243 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.003 local terms energy: -148.129941 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.790 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: 262 Temperature: 1.100000 Total energy: -558.219711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.219711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135487 (E_RNA) where: Base-Base interactions energy: -408.704 where: short stacking energy: -148.122 Base-Backbone interact. energy: 0.549 local terms energy: -151.980341 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -556.238384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.238384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.720034 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -158.497 Base-Backbone interact. energy: 0.652 local terms energy: -137.954739 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -535.694738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.694738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.842412 (E_RNA) where: Base-Base interactions energy: -394.508 where: short stacking energy: -148.132 Base-Backbone interact. energy: 1.290 local terms energy: -143.624581 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -536.768709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.768709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.365383 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -142.311 Base-Backbone interact. energy: 0.775 local terms energy: -134.992348 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -492.558441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.558441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.957136 (E_RNA) where: Base-Base interactions energy: -363.678 where: short stacking energy: -136.128 Base-Backbone interact. energy: 0.190 local terms energy: -130.468957 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -39.677 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -441.678503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.678503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.616026 (E_RNA) where: Base-Base interactions energy: -327.551 where: short stacking energy: -119.429 Base-Backbone interact. energy: 0.244 local terms energy: -121.309252 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 6.938 (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: 263 Temperature: 0.900000 Total energy: -620.925719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.925719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.064187 (E_RNA) where: Base-Base interactions energy: -456.143 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.156 local terms energy: -164.765352 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.691 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: 263 Temperature: 0.950000 Total energy: -616.556394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.556394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.661584 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.122 local terms energy: -173.192538 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -50.404 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -596.625351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.868206 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.002 local terms energy: -149.451730 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -49.071 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: 263 Temperature: 1.050000 Total energy: -599.635262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.635262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.115736 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.097 local terms energy: -158.107393 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.332 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -563.079272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.002240 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -157.412 Base-Backbone interact. energy: 4.989 local terms energy: -151.141367 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -551.462054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.462054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471804 (E_RNA) where: Base-Base interactions energy: -401.472 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.055 local terms energy: -151.944191 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -536.971060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.971060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.593613 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -147.414 Base-Backbone interact. energy: -0.346 local terms energy: -140.162866 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -523.817546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.817546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.740041 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -134.454 Base-Backbone interact. energy: -0.400 local terms energy: -131.864890 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -517.943414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.517151 (E_RNA) where: Base-Base interactions energy: -396.320 where: short stacking energy: -148.571 Base-Backbone interact. energy: 6.111 local terms energy: -129.308278 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -471.114707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.114707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.185460 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -135.488 Base-Backbone interact. energy: -1.114 local terms energy: -107.409159 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -615.966962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.966962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.189230 (E_RNA) where: Base-Base interactions energy: -454.606 where: short stacking energy: -177.453 Base-Backbone interact. energy: -0.575 local terms energy: -161.008781 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -609.590327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.912681 (E_RNA) where: Base-Base interactions energy: -456.349 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.001 local terms energy: -153.561884 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -594.343753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.343753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989259 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.211 local terms energy: -159.892294 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.005 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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -596.519174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.170369 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.002 local terms energy: -161.193327 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -555.979940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.979940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347058 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.949 local terms energy: -155.426812 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -42.006 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -552.997064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.997064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.219047 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -148.939 Base-Backbone interact. energy: -1.197 local terms energy: -141.389202 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -40.568 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: 264 Temperature: 1.200000 Total energy: -541.656367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055940 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.372 local terms energy: -136.821188 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -535.867485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.867485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.167838 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -139.944 Base-Backbone interact. energy: 0.753 local terms energy: -143.138962 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -517.330871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.223417 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.501 local terms energy: -138.025742 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -35.366 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -513.846477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.846477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.683188 (E_RNA) where: Base-Base interactions energy: -385.322 where: short stacking energy: -148.695 Base-Backbone interact. energy: 2.749 local terms energy: -133.110256 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -614.592878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.592878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.733884 (E_RNA) where: Base-Base interactions energy: -452.453 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.082 local terms energy: -162.198716 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -611.456596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.456596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.835784 (E_RNA) where: Base-Base interactions energy: -445.127 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.042 local terms energy: -166.666300 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.004 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: 265 Temperature: 1.000000 Total energy: -602.612094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.714048 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.244 local terms energy: -157.027565 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -594.870069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.870069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976360 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.001 local terms energy: -149.888219 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -550.399522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.399522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.236617 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -151.156 Base-Backbone interact. energy: -1.225 local terms energy: -138.383721 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -40.131 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -561.790820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.790820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.477579 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -153.396 Base-Backbone interact. energy: -1.200 local terms energy: -140.397168 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -523.156247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.156247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.369854 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -149.728 Base-Backbone interact. energy: -1.248 local terms energy: -128.402878 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -509.702318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.702318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.382592 (E_RNA) where: Base-Base interactions energy: -378.210 where: short stacking energy: -138.895 Base-Backbone interact. energy: 3.238 local terms energy: -136.410571 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 1.680 (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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -507.769404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.769404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342327 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -133.370 Base-Backbone interact. energy: 0.193 local terms energy: -139.374527 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -476.891186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.891186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.327177 (E_RNA) where: Base-Base interactions energy: -362.924 where: short stacking energy: -136.169 Base-Backbone interact. energy: 1.982 local terms energy: -117.384988 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -612.594395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.594395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.776980 (E_RNA) where: Base-Base interactions energy: -449.551 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.001 local terms energy: -163.311113 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -610.141508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.141508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.451017 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.041 local terms energy: -163.889984 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.983 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -598.159439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.159439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517678 (E_RNA) where: Base-Base interactions energy: -438.491 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.001 local terms energy: -160.026170 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -47.140 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -595.305486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.305486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.787277 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.003 local terms energy: -156.968402 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -558.064309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.064309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.940523 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.677 local terms energy: -134.730328 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -39.071 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -556.761073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.761073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.707379 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -147.510 Base-Backbone interact. energy: 1.385 local terms energy: -153.821210 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -540.068161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154273 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -156.569 Base-Backbone interact. energy: 0.019 local terms energy: -136.035627 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -42.793 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: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -527.128495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.128495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.131649 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.764 local terms energy: -137.027062 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -500.154920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.154920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.335774 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -137.500 Base-Backbone interact. energy: 0.020 local terms energy: -121.811803 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -34.605 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -506.044655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.044655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.146526 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.861 local terms energy: -128.542892 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -615.204708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.204708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.326921 (E_RNA) where: Base-Base interactions energy: -450.479 where: short stacking energy: -168.734 Base-Backbone interact. energy: 0.082 local terms energy: -164.929543 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.808 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -603.847198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.241100 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.001 local terms energy: -163.052858 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -602.008652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.113956 (E_RNA) where: Base-Base interactions energy: -451.851 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.001 local terms energy: -150.262344 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -48.034 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -589.824297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.263182 (E_RNA) where: Base-Base interactions energy: -441.025 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.007 local terms energy: -149.231516 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -50.486 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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -560.655946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.655946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873895 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -152.020 Base-Backbone interact. energy: 0.680 local terms energy: -148.082465 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -536.169269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.169269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889804 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -149.160 Base-Backbone interact. energy: 3.103 local terms energy: -146.096917 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 5.721 (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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -553.034042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.034042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.259649 (E_RNA) where: Base-Base interactions energy: -414.432 where: short stacking energy: -158.527 Base-Backbone interact. energy: 1.124 local terms energy: -139.951437 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -42.634 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -530.932093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.932093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896558 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.828 local terms energy: -127.719784 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -38.901 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: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -484.542726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.542726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.628345 (E_RNA) where: Base-Base interactions energy: -355.414 where: short stacking energy: -123.523 Base-Backbone interact. energy: -0.241 local terms energy: -132.973880 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -491.950838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.950838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.650042 (E_RNA) where: Base-Base interactions energy: -371.011 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.198 local terms energy: -128.909833 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -617.080404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.080404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.449152 (E_RNA) where: Base-Base interactions energy: -456.013 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.000 local terms energy: -161.435490 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -607.007307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.007307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.475877 (E_RNA) where: Base-Base interactions energy: -449.555 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.003 local terms energy: -157.918194 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.966 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: 268 Temperature: 1.000000 Total energy: -604.490929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.776902 (E_RNA) where: Base-Base interactions energy: -445.674 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.004 local terms energy: -160.033478 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -592.952953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.952953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228004 (E_RNA) where: Base-Base interactions energy: -448.218 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.001 local terms energy: -145.009459 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -547.768265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.768265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.445934 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -149.534 Base-Backbone interact. energy: 1.375 local terms energy: -134.227364 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -552.820070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455519 (E_RNA) where: Base-Base interactions energy: -419.003 where: short stacking energy: -155.490 Base-Backbone interact. energy: 1.581 local terms energy: -136.759141 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -539.063177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.063177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.456799 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.685 local terms energy: -140.132999 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -41.689 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -527.553404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.553404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020694 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -150.297 Base-Backbone interact. energy: 1.728 local terms energy: -126.313498 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -38.963 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -524.482278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.482278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.173701 (E_RNA) where: Base-Base interactions energy: -390.511 where: short stacking energy: -138.792 Base-Backbone interact. energy: -1.315 local terms energy: -137.347508 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -478.192480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.192480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.185725 (E_RNA) where: Base-Base interactions energy: -369.137 where: short stacking energy: -133.006 Base-Backbone interact. energy: -1.107 local terms energy: -112.941578 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -619.296302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.296302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.607286 (E_RNA) where: Base-Base interactions energy: -453.518 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.001 local terms energy: -166.088204 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.951 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: 269 Temperature: 0.950000 Total energy: -610.676034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.676034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.912217 (E_RNA) where: Base-Base interactions energy: -444.685 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.000 local terms energy: -166.439338 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -608.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502092 (E_RNA) where: Base-Base interactions energy: -449.076 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.005 local terms energy: -159.421566 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -560.329032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.329032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.602465 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -140.730 Base-Backbone interact. energy: 2.328 local terms energy: -148.780618 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -594.050504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.775160 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.020 local terms energy: -160.659210 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -48.863 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: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -558.255593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524923 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -152.296 Base-Backbone interact. energy: 0.775 local terms energy: -138.006581 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -39.561 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -545.924444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.924444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639066 (E_RNA) where: Base-Base interactions energy: -402.006 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.806 local terms energy: -143.826982 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -39.756 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -510.457668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.457668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.392281 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.254 local terms energy: -124.083265 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -509.852548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.852548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.064414 (E_RNA) where: Base-Base interactions energy: -386.103 where: short stacking energy: -135.839 Base-Backbone interact. energy: 1.138 local terms energy: -125.099024 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -472.045500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.045500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.132251 (E_RNA) where: Base-Base interactions energy: -343.930 where: short stacking energy: -123.886 Base-Backbone interact. energy: 3.244 local terms energy: -137.445505 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -618.559244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.559244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.775095 (E_RNA) where: Base-Base interactions energy: -444.182 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.001 local terms energy: -174.872866 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -610.206778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.817242 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.127 local terms energy: -169.651153 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -607.769353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.913379 (E_RNA) where: Base-Base interactions energy: -453.389 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.238 local terms energy: -154.286356 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.784 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -568.920795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.920795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684682 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -157.879 Base-Backbone interact. energy: 0.624 local terms energy: -151.345815 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -552.706409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.706409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.350294 (E_RNA) where: Base-Base interactions energy: -410.496 where: short stacking energy: -152.299 Base-Backbone interact. energy: 1.854 local terms energy: -144.708909 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -603.974008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.398849 (E_RNA) where: Base-Base interactions energy: -446.623 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.239 local terms energy: -157.536868 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -534.155305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.155305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.611692 (E_RNA) where: Base-Base interactions energy: -389.655 where: short stacking energy: -141.987 Base-Backbone interact. energy: 0.567 local terms energy: -146.523670 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -535.524591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.524591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075694 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -145.455 Base-Backbone interact. energy: 1.616 local terms energy: -139.050073 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -509.593561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.593561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.413196 (E_RNA) where: Base-Base interactions energy: -394.563 where: short stacking energy: -148.589 Base-Backbone interact. energy: 1.125 local terms energy: -121.975625 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 5.820 (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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -475.868749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.868749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889630 (E_RNA) where: Base-Base interactions energy: -353.956 where: short stacking energy: -125.246 Base-Backbone interact. energy: -1.069 local terms energy: -126.863977 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -620.140912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.140912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.233614 (E_RNA) where: Base-Base interactions energy: -454.071 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.000 local terms energy: -166.971749 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -616.168516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.168516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.434510 (E_RNA) where: Base-Base interactions energy: -449.660 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.003 local terms energy: -166.771891 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.792 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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -601.992938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.992938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502473 (E_RNA) where: Base-Base interactions energy: -442.469 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.279 local terms energy: -159.754734 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -557.950046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.950046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042056 (E_RNA) where: Base-Base interactions energy: -415.525 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.096 local terms energy: -146.420779 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -545.700126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.255935 (E_RNA) where: Base-Base interactions energy: -408.596 where: short stacking energy: -142.779 Base-Backbone interact. energy: 1.459 local terms energy: -139.118658 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -586.457137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.827484 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.756 local terms energy: -158.318717 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -513.557010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.557010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.336468 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -141.661 Base-Backbone interact. energy: 0.270 local terms energy: -121.718674 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -36.423 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: 271 Temperature: 1.250000 Total energy: -522.553052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.553052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.928704 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -145.709 Base-Backbone interact. energy: 0.527 local terms energy: -126.444923 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -533.292527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.292527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.096743 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.632 local terms energy: -130.185635 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -483.351826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.351826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.191361 (E_RNA) where: Base-Base interactions energy: -362.311 where: short stacking energy: -131.282 Base-Backbone interact. energy: 0.773 local terms energy: -123.653499 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -621.412836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.412836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.522743 (E_RNA) where: Base-Base interactions energy: -448.242 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.004 local terms energy: -173.276210 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -53.051 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -612.738154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.738154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.885211 (E_RNA) where: Base-Base interactions energy: -450.830 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.000 local terms energy: -162.054782 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.900 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -609.008530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.008530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.067994 (E_RNA) where: Base-Base interactions energy: -446.421 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.575 local terms energy: -162.072091 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -552.946075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.946075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151901 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -146.939 Base-Backbone interact. energy: -1.028 local terms energy: -146.977383 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -590.602003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.602003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945164 (E_RNA) where: Base-Base interactions energy: -441.148 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.282 local terms energy: -149.515312 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -50.272 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: 272 Temperature: 1.150000 Total energy: -545.293950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.293950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.889689 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.738 local terms energy: -135.828927 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -547.504592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.300547 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -151.646 Base-Backbone interact. energy: 3.436 local terms energy: -136.556183 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -514.008738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.008738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576536 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.868 local terms energy: -121.250884 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -490.042631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.042631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.195459 (E_RNA) where: Base-Base interactions energy: -368.673 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.200 local terms energy: -127.322485 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -519.405683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.405683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.342672 (E_RNA) where: Base-Base interactions energy: -397.144 where: short stacking energy: -148.394 Base-Backbone interact. energy: 1.009 local terms energy: -126.409837 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -620.371117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.371117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.472757 (E_RNA) where: Base-Base interactions energy: -445.270 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.002 local terms energy: -175.200511 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -48.964 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -607.721717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.721717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.882595 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.156 local terms energy: -166.750473 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -49.773 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -604.232309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.590525 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.001 local terms energy: -160.501987 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.663 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -602.366989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.842192 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.577 local terms energy: -160.898960 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -559.124328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.124328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510308 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.761 local terms energy: -145.224997 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -39.741 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: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -541.746032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.746032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.232187 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -138.393 Base-Backbone interact. energy: 0.514 local terms energy: -143.868721 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -522.469147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.469147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.589935 (E_RNA) where: Base-Base interactions energy: -392.843 where: short stacking energy: -142.854 Base-Backbone interact. energy: 2.203 local terms energy: -137.950268 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 6.121 (S_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: 273 Temperature: 1.250000 Total energy: -509.400098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.400098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.816444 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -133.775 Base-Backbone interact. energy: -0.034 local terms energy: -131.141867 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -509.335310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.335310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.934199 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -138.326 Base-Backbone interact. energy: 0.274 local terms energy: -135.118380 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -37.263 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -504.672086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.672086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.974300 (E_RNA) where: Base-Base interactions energy: -376.149 where: short stacking energy: -135.654 Base-Backbone interact. energy: -1.665 local terms energy: -128.159875 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -40.958 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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -633.535805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.535805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.651770 (E_RNA) where: Base-Base interactions energy: -456.334 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.001 local terms energy: -178.095298 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -611.104440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.104440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.262511 (E_RNA) where: Base-Base interactions energy: -457.378 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.044 local terms energy: -153.839609 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -47.794 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -607.780352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.780352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.025406 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.015 local terms energy: -165.126686 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -600.093071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.093071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471933 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.002 local terms energy: -161.392841 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -554.548058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.548058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456035 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.753 local terms energy: -138.682151 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -39.737 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: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -520.585812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.585812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.519171 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -144.149 Base-Backbone interact. energy: 0.543 local terms energy: -126.802635 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -537.347467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.347467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.450556 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.381 local terms energy: -132.492116 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -510.063543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.063543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.323220 (E_RNA) where: Base-Base interactions energy: -390.361 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.528 local terms energy: -120.434959 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -507.286947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.286947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.236482 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -131.810 Base-Backbone interact. energy: 3.087 local terms energy: -129.391703 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -35.561 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -512.777033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.777033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.753942 (E_RNA) where: Base-Base interactions energy: -384.473 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.380 local terms energy: -129.345062 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -614.173278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.173278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.337342 (E_RNA) where: Base-Base interactions energy: -448.323 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.001 local terms energy: -166.137949 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -614.295463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.295463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.863867 (E_RNA) where: Base-Base interactions energy: -455.838 where: short stacking energy: -174.397 Base-Backbone interact. energy: -0.128 local terms energy: -158.897878 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -602.763437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283622 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.212 local terms energy: -158.007842 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -597.779727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.865298 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.055 local terms energy: -157.401737 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -542.947394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.947394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506319 (E_RNA) where: Base-Base interactions energy: -400.873 where: short stacking energy: -144.723 Base-Backbone interact. energy: 0.767 local terms energy: -143.400488 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -541.806459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.806459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.448708 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -150.130 Base-Backbone interact. energy: 2.446 local terms energy: -131.574156 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -535.921222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.921222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.777397 (E_RNA) where: Base-Base interactions energy: -390.565 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.455 local terms energy: -145.757942 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -39.372 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -502.266692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.266692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.739985 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.791 local terms energy: -118.150322 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -36.801 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: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -510.596455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.596455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.717532 (E_RNA) where: Base-Base interactions energy: -382.830 where: short stacking energy: -138.248 Base-Backbone interact. energy: 0.564 local terms energy: -129.451210 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -34.592 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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -485.959346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.959346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.616248 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.492 local terms energy: -125.264109 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -613.974127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.974127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.355988 (E_RNA) where: Base-Base interactions energy: -454.504 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.043 local terms energy: -159.809105 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.128 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -614.210704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.210704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.346024 (E_RNA) where: Base-Base interactions energy: -450.314 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.722694 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -602.472857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.472857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.873022 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.006 local terms energy: -157.337516 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -602.820852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.146690 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.001 local terms energy: -160.924267 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -51.815 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: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -545.986851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.986851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.027955 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.480 local terms energy: -141.024959 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -541.264663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.264663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.307642 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -150.313 Base-Backbone interact. energy: 1.321 local terms energy: -142.570830 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -533.369735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.369735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.850199 (E_RNA) where: Base-Base interactions energy: -403.185 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.549 local terms energy: -130.116595 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -36.911 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -502.837280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.837280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.235923 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.219 local terms energy: -137.611932 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 2.399 (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: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -520.061290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.061290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.333021 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -143.697 Base-Backbone interact. energy: 0.379 local terms energy: -131.217654 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -37.656 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -496.454932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.454932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.582932 (E_RNA) where: Base-Base interactions energy: -372.799 where: short stacking energy: -134.132 Base-Backbone interact. energy: 0.399 local terms energy: -125.183069 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -619.569074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.569074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.698046 (E_RNA) where: Base-Base interactions energy: -461.135 where: short stacking energy: -179.293 Base-Backbone interact. energy: -0.003 local terms energy: -158.559207 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.946 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -603.161911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.161911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.385848 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.299 local terms energy: -162.722174 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -49.744 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -610.822945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.822945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125652 (E_RNA) where: Base-Base interactions energy: -456.117 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.001 local terms energy: -160.192946 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -606.932873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.932873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134043 (E_RNA) where: Base-Base interactions energy: -451.217 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.577 local terms energy: -155.340570 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.746 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -537.816897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.816897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.356096 (E_RNA) where: Base-Base interactions energy: -403.320 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.051 local terms energy: -134.984805 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -546.142586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.142586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.382170 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.079 local terms energy: -131.828334 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -37.361 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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -533.659442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.659442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.920645 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -149.664 Base-Backbone interact. energy: 1.593 local terms energy: -133.806221 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 3.261 (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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -532.131066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.488488 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -137.778 Base-Backbone interact. energy: 0.415 local terms energy: -129.459391 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -526.101027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.101027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.980361 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.296 local terms energy: -137.815381 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -504.910214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.910214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.821381 (E_RNA) where: Base-Base interactions energy: -382.709 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.704 local terms energy: -125.408495 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -613.615938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.615938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.709701 (E_RNA) where: Base-Base interactions energy: -449.198 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.244 local terms energy: -164.267832 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -613.134725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.134725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.216475 (E_RNA) where: Base-Base interactions energy: -450.378 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.002 local terms energy: -162.836765 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -606.035328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.035328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.209677 (E_RNA) where: Base-Base interactions energy: -445.781 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.076 local terms energy: -161.834641 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -602.566275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.791355 (E_RNA) where: Base-Base interactions energy: -441.899 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.000 local terms energy: -160.891626 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -49.857 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: 278 Temperature: 1.100000 Total energy: -548.115469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.115469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923489 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.048 local terms energy: -142.729987 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -35.260 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: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -536.437139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.437139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.774667 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -143.509 Base-Backbone interact. energy: 2.003 local terms energy: -139.010476 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -546.267012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.267012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.255724 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.720 local terms energy: -131.833815 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -40.455 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -539.136798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.136798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.924867 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -146.818 Base-Backbone interact. energy: 0.400 local terms energy: -142.181734 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 4.788 (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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -531.009252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.009252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.546272 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.818 local terms energy: -137.964676 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -39.582 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: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -507.085874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.085874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.403739 (E_RNA) where: Base-Base interactions energy: -386.131 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.019 local terms energy: -123.253649 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -618.897878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.897878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.213836 (E_RNA) where: Base-Base interactions energy: -456.926 where: short stacking energy: -176.498 Base-Backbone interact. energy: -0.157 local terms energy: -162.131177 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -48.986 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: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -613.995316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.995316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.423510 (E_RNA) where: Base-Base interactions energy: -453.163 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.001 local terms energy: -161.259370 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -611.837505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.837505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.024806 (E_RNA) where: Base-Base interactions energy: -445.458 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.001 local terms energy: -166.565682 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -51.377 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -602.210813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.210813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518186 (E_RNA) where: Base-Base interactions energy: -440.055 where: short stacking energy: -170.529 Base-Backbone interact. energy: 0.133 local terms energy: -162.596311 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -50.979 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: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -525.590563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.590563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.734581 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.156 local terms energy: -124.483304 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -539.345562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.345562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.682641 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -149.427 Base-Backbone interact. energy: 1.500 local terms energy: -139.681751 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 1.337 (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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -532.077736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.077736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.803909 (E_RNA) where: Base-Base interactions energy: -404.390 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.315 local terms energy: -133.098936 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -537.660898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.660898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.392840 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.633 local terms energy: -129.377049 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -500.617941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.617941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.859873 (E_RNA) where: Base-Base interactions energy: -363.073 where: short stacking energy: -133.650 Base-Backbone interact. energy: 0.488 local terms energy: -139.274391 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -38.655 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -494.549067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.549067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.046125 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.004 local terms energy: -118.735272 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -624.966282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.966282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.106171 (E_RNA) where: Base-Base interactions energy: -458.784 where: short stacking energy: -175.582 Base-Backbone interact. energy: -0.001 local terms energy: -166.321406 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -610.334379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.334379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.503770 (E_RNA) where: Base-Base interactions energy: -449.506 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.042 local terms energy: -160.956414 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.428 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -608.719705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.719705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.981894 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.001 local terms energy: -165.111927 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -598.824272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.139620 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.001 local terms energy: -161.049912 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.916 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -539.457373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.457373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.517713 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.896 local terms energy: -128.466097 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.149 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -540.381949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.381949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.798895 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -150.120 Base-Backbone interact. energy: 5.768 local terms energy: -135.563616 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -527.971411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.971411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.708146 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -142.176 Base-Backbone interact. energy: 0.066 local terms energy: -134.389109 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -511.560834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.560834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.487963 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -142.963 Base-Backbone interact. energy: -1.366 local terms energy: -133.066440 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. 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: -505.239508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.239508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.965096 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -139.240 Base-Backbone interact. energy: 5.509 local terms energy: -132.267206 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -495.270537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.270537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.593674 (E_RNA) where: Base-Base interactions energy: -371.580 where: short stacking energy: -131.378 Base-Backbone interact. energy: -0.994 local terms energy: -124.019578 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 1.323 (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: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -623.093673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.093673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.242064 (E_RNA) where: Base-Base interactions energy: -451.340 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.575 local terms energy: -171.326996 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -610.131045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.131045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.394500 (E_RNA) where: Base-Base interactions energy: -444.127 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.001 local terms energy: -166.266462 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -608.660367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.660367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862210 (E_RNA) where: Base-Base interactions energy: -447.171 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.041 local terms energy: -162.237078 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -599.367710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.367710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.592434 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.041 local terms energy: -152.782580 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -47.725 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -535.251384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.251384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.646924 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.703 local terms energy: -142.388515 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -556.191955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.191955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.541426 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -154.193 Base-Backbone interact. energy: 0.968 local terms energy: -139.390329 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -531.335149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.335149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030992 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.172 local terms energy: -131.869177 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -511.858467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.858467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.093616 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -137.416 Base-Backbone interact. energy: -0.469 local terms energy: -123.961715 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -508.732990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.658399 (E_RNA) where: Base-Base interactions energy: -379.295 where: short stacking energy: -139.031 Base-Backbone interact. energy: -1.548 local terms energy: -133.815324 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 5.925 (S_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: 281 Temperature: 1.350000 Total energy: -487.180309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.180309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.388822 (E_RNA) where: Base-Base interactions energy: -383.974 where: short stacking energy: -143.936 Base-Backbone interact. energy: 7.726 local terms energy: -112.141152 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -620.945611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.945611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.005441 (E_RNA) where: Base-Base interactions energy: -460.441 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.001 local terms energy: -160.563340 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -608.359616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.359616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.992094 (E_RNA) where: Base-Base interactions energy: -445.393 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.006 local terms energy: -163.593483 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -601.722074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.860172 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.691 local terms energy: -165.711797 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -596.485743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.485743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693508 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.000 local terms energy: -156.980505 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.704 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -553.935603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.055361 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -152.403 Base-Backbone interact. energy: 1.294 local terms energy: -134.302237 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -39.338 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -542.173260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.173260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785698 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.016 local terms energy: -139.504493 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -541.522037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.522037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430079 (E_RNA) where: Base-Base interactions energy: -396.918 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.818 local terms energy: -145.694213 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -38.635 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -506.856371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.856371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.878887 (E_RNA) where: Base-Base interactions energy: -379.139 where: short stacking energy: -132.578 Base-Backbone interact. energy: 0.196 local terms energy: -132.935220 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 5.023 (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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -522.847901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.847901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.443248 (E_RNA) where: Base-Base interactions energy: -374.852 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.444 local terms energy: -148.147063 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -40.745 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: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -491.945752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.945752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.665859 (E_RNA) where: Base-Base interactions energy: -372.815 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.528 local terms energy: -124.582033 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -616.906978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.906978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.107499 (E_RNA) where: Base-Base interactions energy: -457.045 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.000 local terms energy: -160.062455 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -611.656034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.656034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899533 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.156 local terms energy: -166.084636 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.983 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: 283 Temperature: 1.000000 Total energy: -588.285968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013129 (E_RNA) where: Base-Base interactions energy: -442.139 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.165 local terms energy: -146.709432 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -598.778822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868188 (E_RNA) where: Base-Base interactions energy: -450.509 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.001 local terms energy: -149.129953 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -549.106038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.106038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425345 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -144.816 Base-Backbone interact. energy: -0.611 local terms energy: -141.005895 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -537.312375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.312375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.673258 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -145.292 Base-Backbone interact. energy: 2.549 local terms energy: -135.612440 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -38.918 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -540.340813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.965052 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -148.567 Base-Backbone interact. energy: -1.384 local terms energy: -145.431668 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 1.624 (S_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: 283 Temperature: 1.250000 Total energy: -519.966177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.498918 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -137.217 Base-Backbone interact. energy: 0.851 local terms energy: -129.683247 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -36.654 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -508.296741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.296741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380038 (E_RNA) where: Base-Base interactions energy: -385.814 where: short stacking energy: -139.296 Base-Backbone interact. energy: 0.034 local terms energy: -129.599916 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 7.083 (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: 283 Temperature: 1.350000 Total energy: -496.576607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.576607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.389632 (E_RNA) where: Base-Base interactions energy: -369.488 where: short stacking energy: -132.055 Base-Backbone interact. energy: -0.125 local terms energy: -130.002342 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -619.822309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.822309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.122301 (E_RNA) where: Base-Base interactions energy: -452.884 where: short stacking energy: -175.117 Base-Backbone interact. energy: -0.001 local terms energy: -167.236655 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.911 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -615.937473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.937473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.134888 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.592 local terms energy: -173.965937 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -51.769 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -597.384808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.384808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523644 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.004 local terms energy: -159.977607 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.040 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: 284 Temperature: 1.050000 Total energy: -603.732809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.995369 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.000 local terms energy: -168.091570 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -547.392318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.392318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.875572 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -146.668 Base-Backbone interact. energy: 2.500 local terms energy: -144.373149 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -539.763570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.459089 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -146.224 Base-Backbone interact. energy: 1.550 local terms energy: -139.981183 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -539.729744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.729744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.310560 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.368 local terms energy: -127.087998 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -539.575561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.575561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.836240 (E_RNA) where: Base-Base interactions energy: -412.395 where: short stacking energy: -155.298 Base-Backbone interact. energy: 5.116 local terms energy: -132.557136 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -518.331992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.331992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.178356 (E_RNA) where: Base-Base interactions energy: -386.999 where: short stacking energy: -134.946 Base-Backbone interact. energy: 0.271 local terms energy: -134.449667 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -39.344 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -494.819621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.819621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.418068 (E_RNA) where: Base-Base interactions energy: -369.604 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.262 local terms energy: -126.781167 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -614.704391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.704391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.764618 (E_RNA) where: Base-Base interactions energy: -458.035 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.255 local terms energy: -156.474585 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -613.897490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.897490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.004338 (E_RNA) where: Base-Base interactions energy: -451.941 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.238 local terms energy: -161.824961 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -601.882530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.882530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.425059 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.008 local terms energy: -164.055330 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -51.254 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -602.038151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.038151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.408494 (E_RNA) where: Base-Base interactions energy: -440.042 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.000 local terms energy: -163.474487 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -556.246265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.246265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129930 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -154.113 Base-Backbone interact. energy: 0.973 local terms energy: -145.708783 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -38.676 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: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -556.853794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.985244 (E_RNA) where: Base-Base interactions energy: -408.791 where: short stacking energy: -150.905 Base-Backbone interact. energy: -1.414 local terms energy: -147.780130 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -38.758 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: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -541.199974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.199974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.555345 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.761 local terms energy: -125.391972 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -542.237969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.137910 (E_RNA) where: Base-Base interactions energy: -402.711 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.094 local terms energy: -140.333094 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -521.915543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.915543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.711109 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -141.148 Base-Backbone interact. energy: 1.212 local terms energy: -135.584450 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -38.223 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -491.052979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.351731 (E_RNA) where: Base-Base interactions energy: -373.153 where: short stacking energy: -133.831 Base-Backbone interact. energy: 1.097 local terms energy: -122.856582 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -613.479095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.479095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.925997 (E_RNA) where: Base-Base interactions energy: -453.444 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.002 local terms energy: -160.479993 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -614.857366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.857366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.149141 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.042 local terms energy: -171.722008 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -602.287336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.287336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533206 (E_RNA) where: Base-Base interactions energy: -448.544 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.002 local terms energy: -154.041623 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -593.142628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.142628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512091 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.511 local terms energy: -153.463711 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -554.039214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.039214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898647 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -147.941 Base-Backbone interact. energy: 0.799 local terms energy: -144.801071 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -537.808694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.808694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.526383 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -150.304 Base-Backbone interact. energy: -1.078 local terms energy: -139.205210 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -37.573 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: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -512.446523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.446523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.272668 (E_RNA) where: Base-Base interactions energy: -377.191 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.337 local terms energy: -136.744073 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -543.791254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.791254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.474070 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.934 local terms energy: -136.557759 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -504.172603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.172603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.582558 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -136.210 Base-Backbone interact. energy: -0.500 local terms energy: -112.259719 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -502.356101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.356101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.311291 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -135.606 Base-Backbone interact. energy: 0.994 local terms energy: -126.133162 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -617.644174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.644174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.732146 (E_RNA) where: Base-Base interactions energy: -448.314 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.000 local terms energy: -169.418393 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.797 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: 287 Temperature: 0.950000 Total energy: -609.705555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.705555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.765843 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.001 local terms energy: -168.133063 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -612.524419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.524419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.815535 (E_RNA) where: Base-Base interactions energy: -453.649 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.046 local terms energy: -159.120646 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -562.698122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.698122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.033404 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.811 local terms energy: -149.155893 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 4.335 (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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -580.668165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.668165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797870 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.007 local terms energy: -145.999396 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -51.094 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -533.542562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.542562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.583713 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.205 local terms energy: -136.340481 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -528.488514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.488514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.273926 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -142.615 Base-Backbone interact. energy: 0.899 local terms energy: -136.608286 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -40.826 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -545.530214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.530214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.254646 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -157.207 Base-Backbone interact. energy: 4.319 local terms energy: -137.802665 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -499.463951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.463951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.506033 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -134.090 Base-Backbone interact. energy: -0.377 local terms energy: -123.843911 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -36.722 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: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -506.173237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.173237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.518440 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -131.719 Base-Backbone interact. energy: 1.842 local terms energy: -127.379540 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -38.738 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: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -618.832840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.832840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.176101 (E_RNA) where: Base-Base interactions energy: -460.646 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.042 local terms energy: -158.554076 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -609.352327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.400431 (E_RNA) where: Base-Base interactions energy: -457.849 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.001 local terms energy: -151.550243 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -48.921 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -606.932779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.932779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085402 (E_RNA) where: Base-Base interactions energy: -451.485 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.015 local terms energy: -155.585255 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -571.293860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.293860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677703 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.368 local terms energy: -156.934698 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -39.683 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -583.862633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.862633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233719 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.049 local terms energy: -152.473231 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -549.580071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.580071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032471 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.713 local terms energy: -143.777222 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -555.544697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.544697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043464 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -149.876 Base-Backbone interact. energy: -1.792 local terms energy: -141.388071 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -39.808 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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -528.506496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.506496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.657541 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -141.475 Base-Backbone interact. energy: 1.775 local terms energy: -137.099886 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -514.692177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.692177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.218150 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -135.047 Base-Backbone interact. energy: 1.320 local terms energy: -133.616124 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -483.916573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.916573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.038659 (E_RNA) where: Base-Base interactions energy: -358.527 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.391 local terms energy: -127.120376 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -37.549 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: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -627.644592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.644592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.810758 (E_RNA) where: Base-Base interactions energy: -457.693 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.001 local terms energy: -170.116346 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -51.377 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -614.575501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.575501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.719675 (E_RNA) where: Base-Base interactions energy: -451.521 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.159 local terms energy: -163.191864 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -602.254636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.254636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393553 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.001 local terms energy: -159.590003 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -50.437 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: 289 Temperature: 1.050000 Total energy: -596.942621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.440918 (E_RNA) where: Base-Base interactions energy: -443.383 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.011 local terms energy: -154.047148 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.609 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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -556.724241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.249828 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.357 local terms energy: -143.923070 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -565.027126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.027126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.582498 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -150.613 Base-Backbone interact. energy: 0.537 local terms energy: -146.779531 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -40.572 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -534.862149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.862149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.208827 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.672 local terms energy: -131.576711 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -546.444968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.444968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677480 (E_RNA) where: Base-Base interactions energy: -397.722 where: short stacking energy: -149.222 Base-Backbone interact. energy: 4.253 local terms energy: -157.207607 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -45.948 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -500.067928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.067928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.205438 (E_RNA) where: Base-Base interactions energy: -381.419 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.954 local terms energy: -119.831859 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -504.902619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.902619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.615885 (E_RNA) where: Base-Base interactions energy: -386.785 where: short stacking energy: -143.105 Base-Backbone interact. energy: -0.244 local terms energy: -118.587143 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -41.053 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: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -620.980041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.980041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.244470 (E_RNA) where: Base-Base interactions energy: -447.258 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.000 local terms energy: -174.320390 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -615.922628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.922628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.065036 (E_RNA) where: Base-Base interactions energy: -448.667 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.002 local terms energy: -168.041856 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -603.449652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.449652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.518405 (E_RNA) where: Base-Base interactions energy: -445.637 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.008 local terms energy: -157.872766 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -599.633473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.289018 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.001 local terms energy: -160.022306 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.840 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: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -572.239942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.239942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128638 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.523 local terms energy: -132.156823 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -39.521 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: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -543.696147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.826437 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -144.164 Base-Backbone interact. energy: -0.505 local terms energy: -145.046354 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -529.439545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.439545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.120678 (E_RNA) where: Base-Base interactions energy: -404.300 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.169 local terms energy: -128.651173 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -525.198668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.198668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.529016 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -148.765 Base-Backbone interact. energy: 1.461 local terms energy: -131.402021 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -505.323725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.323725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731666 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -140.000 Base-Backbone interact. energy: 1.380 local terms energy: -116.861732 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -33.910 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: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -478.357136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.357136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.900196 (E_RNA) where: Base-Base interactions energy: -354.128 where: short stacking energy: -129.578 Base-Backbone interact. energy: 3.472 local terms energy: -131.244418 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -617.345008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.345008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.449003 (E_RNA) where: Base-Base interactions energy: -453.134 where: short stacking energy: -175.595 Base-Backbone interact. energy: -0.217 local terms energy: -164.831164 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -611.367926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.367926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.670331 (E_RNA) where: Base-Base interactions energy: -444.956 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.156 local terms energy: -166.557935 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.810 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -605.582465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.582465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895850 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.211 local terms energy: -161.725370 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -600.028796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202770 (E_RNA) where: Base-Base interactions energy: -446.734 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.001 local terms energy: -153.468429 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -559.845069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432163 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -149.633 Base-Backbone interact. energy: 1.458 local terms energy: -148.735422 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -531.985942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.985942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.844620 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.583 local terms energy: -134.914304 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -526.309525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.309525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.669806 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.405 local terms energy: -131.036553 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -528.601762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.740819 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -153.636 Base-Backbone interact. energy: 4.474 local terms energy: -122.372502 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -38.622 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: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -508.171012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.171012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.396986 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -141.327 Base-Backbone interact. energy: -0.586 local terms energy: -128.479813 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 3.226 (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: 291 Temperature: 1.350000 Total energy: -493.453669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.453669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.906049 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.644 local terms energy: -123.374847 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -38.126 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -615.218297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.218297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.296654 (E_RNA) where: Base-Base interactions energy: -457.710 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.000 local terms energy: -157.586582 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.841 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -603.077795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.077795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115894 (E_RNA) where: Base-Base interactions energy: -450.086 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.163 local terms energy: -153.741367 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -603.086372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.086372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.213281 (E_RNA) where: Base-Base interactions energy: -446.354 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.001 local terms energy: -156.975767 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -597.116279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.451364 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.042 local terms energy: -151.216539 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -47.820 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: 292 Temperature: 1.100000 Total energy: -557.120260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550084 (E_RNA) where: Base-Base interactions energy: -425.313 where: short stacking energy: -156.541 Base-Backbone interact. energy: 2.587 local terms energy: -134.824582 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -40.241 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: 292 Temperature: 1.150000 Total energy: -530.069815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.069815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.227572 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -148.963 Base-Backbone interact. energy: 7.601 local terms energy: -142.116326 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -523.553898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.553898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.297031 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -142.754 Base-Backbone interact. energy: 1.198 local terms energy: -139.778083 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -522.267335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.267335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.815104 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.432 local terms energy: -132.485949 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -496.982556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.982556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.881996 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -143.670 Base-Backbone interact. energy: 0.235 local terms energy: -115.754572 where: bonds (distance) C4'-P energy: -6.571 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -504.279180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.279180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.312289 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.366 local terms energy: -125.377623 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -621.186686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.186686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.232824 (E_RNA) where: Base-Base interactions energy: -449.945 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.004 local terms energy: -171.284151 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -52.122 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -609.245094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.245094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.772620 (E_RNA) where: Base-Base interactions energy: -445.076 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.280 local terms energy: -164.784852 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -596.424856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.424856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.474905 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.246 local terms energy: -157.317776 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -595.405977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.632339 (E_RNA) where: Base-Base interactions energy: -447.773 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.002 local terms energy: -147.857332 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.033 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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -557.883702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.655264 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -154.736 Base-Backbone interact. energy: 0.289 local terms energy: -144.371765 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -539.409026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.409026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.877895 (E_RNA) where: Base-Base interactions energy: -399.939 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.242 local terms energy: -140.697004 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -40.026 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: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -522.576620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.576620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.432711 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -144.123 Base-Backbone interact. energy: 0.403 local terms energy: -127.103295 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -39.225 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: 293 Temperature: 1.250000 Total energy: -506.766891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.766891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.246697 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -129.280 Base-Backbone interact. energy: -0.003 local terms energy: -132.696535 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -519.720371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.720371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.002966 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -139.534 Base-Backbone interact. energy: -0.341 local terms energy: -126.158518 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -475.579432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.579432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.828078 (E_RNA) where: Base-Base interactions energy: -361.458 where: short stacking energy: -124.549 Base-Backbone interact. energy: 0.608 local terms energy: -115.977676 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -33.231 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -620.640681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.640681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.727882 (E_RNA) where: Base-Base interactions energy: -449.660 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.000 local terms energy: -171.067176 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -612.527008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.527008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.643413 (E_RNA) where: Base-Base interactions energy: -449.487 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.003 local terms energy: -163.154191 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.762 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -604.401184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.401184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735533 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.001 local terms energy: -170.467941 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -591.382125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.701278 (E_RNA) where: Base-Base interactions energy: -433.810 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.003 local terms energy: -157.888219 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -563.040987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.040987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.600189 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.072 local terms energy: -148.042739 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -548.941180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.551811 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -148.953 Base-Backbone interact. energy: 1.264 local terms energy: -144.230721 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -533.960786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.960786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.592382 (E_RNA) where: Base-Base interactions energy: -393.147 where: short stacking energy: -147.457 Base-Backbone interact. energy: -1.203 local terms energy: -142.242793 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -505.815609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.815609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392508 (E_RNA) where: Base-Base interactions energy: -364.964 where: short stacking energy: -131.382 Base-Backbone interact. energy: 4.553 local terms energy: -149.981801 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 4.577 (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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -514.843444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.843444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.857540 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.193 local terms energy: -134.439572 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -35.731 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -469.895175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.895175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.916568 (E_RNA) where: Base-Base interactions energy: -370.107 where: short stacking energy: -131.409 Base-Backbone interact. energy: -0.060 local terms energy: -103.749359 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -617.806870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.806870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.930903 (E_RNA) where: Base-Base interactions energy: -450.739 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.000 local terms energy: -167.191031 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -599.585830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.585830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.776038 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.122 local terms energy: -156.026778 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -602.206012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.206012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.323105 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -166.923100 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -590.728978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768470 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.001 local terms energy: -158.811865 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -571.278987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640539 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -160.403 Base-Backbone interact. energy: 0.116 local terms energy: -147.780033 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -540.210989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.210989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532820 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -138.296 Base-Backbone interact. energy: 1.826 local terms energy: -139.829160 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -538.073048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.073048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.961420 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -148.582 Base-Backbone interact. energy: -1.633 local terms energy: -128.814560 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -516.969489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.969489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.416386 (E_RNA) where: Base-Base interactions energy: -384.805 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.599 local terms energy: -132.012030 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -35.910 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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -514.882880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.882880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.924698 (E_RNA) where: Base-Base interactions energy: -389.232 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.320 local terms energy: -128.372173 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -471.814268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.095187 (E_RNA) where: Base-Base interactions energy: -357.446 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.529 local terms energy: -117.796673 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -617.054463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.054463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.199148 (E_RNA) where: Base-Base interactions energy: -456.565 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.123 local terms energy: -160.916645 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -616.304291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.304291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.333204 (E_RNA) where: Base-Base interactions energy: -448.354 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.001 local terms energy: -167.978201 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -598.477138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.914707 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.244 local terms energy: -156.730178 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -600.113248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.113248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496859 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.001 local terms energy: -159.072147 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.185 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -549.646024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.646024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.076228 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.776 local terms energy: -133.709562 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -38.695 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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -544.919201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.919201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.468352 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.191 local terms energy: -134.074063 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -40.724 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: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -527.445471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.445471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.523553 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -139.478 Base-Backbone interact. energy: 0.937 local terms energy: -134.666272 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -527.533322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.533322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.783545 (E_RNA) where: Base-Base interactions energy: -397.726 where: short stacking energy: -139.653 Base-Backbone interact. energy: 7.570 local terms energy: -138.627423 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -42.539 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -522.419356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.419356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.009802 (E_RNA) where: Base-Base interactions energy: -392.019 where: short stacking energy: -143.737 Base-Backbone interact. energy: 3.469 local terms energy: -135.459565 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -43.155 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -505.834419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.834419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046895 (E_RNA) where: Base-Base interactions energy: -372.840 where: short stacking energy: -139.441 Base-Backbone interact. energy: 1.228 local terms energy: -139.435004 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -608.087816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.447182 (E_RNA) where: Base-Base interactions energy: -459.168 where: short stacking energy: -177.267 Base-Backbone interact. energy: -0.004 local terms energy: -149.275119 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -609.662434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.662434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.899465 (E_RNA) where: Base-Base interactions energy: -449.057 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.000 local terms energy: -160.841965 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -50.290 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -592.729053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.308964 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.003 local terms energy: -155.771580 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.142 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: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -597.838573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.838573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353690 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.042 local terms energy: -161.912516 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.229 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: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -547.476974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.190634 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -142.786 Base-Backbone interact. energy: -1.880 local terms energy: -139.566354 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -39.086 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -546.930498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.930498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.785485 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -156.246 Base-Backbone interact. energy: 0.168 local terms energy: -139.367915 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -535.649649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.003438 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -142.346 Base-Backbone interact. energy: -1.303 local terms energy: -145.607286 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -520.955843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.955843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.652365 (E_RNA) where: Base-Base interactions energy: -383.826 where: short stacking energy: -144.129 Base-Backbone interact. energy: 4.982 local terms energy: -143.808326 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 1.697 (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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -499.997448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.997448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.119971 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.471 local terms energy: -126.419150 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -35.281 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -491.049120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.049120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730928 (E_RNA) where: Base-Base interactions energy: -368.882 where: short stacking energy: -131.917 Base-Backbone interact. energy: -0.277 local terms energy: -124.572266 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -615.179261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.179261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.361319 (E_RNA) where: Base-Base interactions energy: -451.716 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.002 local terms energy: -163.642970 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -606.905517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.905517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.048502 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.001 local terms energy: -161.100338 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.383 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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -602.865911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.865911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068681 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.005 local terms energy: -157.976409 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -51.208 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: 298 Temperature: 1.050000 Total energy: -590.046168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288238 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.011 local terms energy: -149.077222 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -46.705 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -554.070548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.070548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.048962 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -149.776 Base-Backbone interact. energy: -1.384 local terms energy: -146.508097 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -38.600 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -556.043836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.043836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.710655 (E_RNA) where: Base-Base interactions energy: -408.341 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.006 local terms energy: -148.363392 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -539.073008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.073008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.497128 (E_RNA) where: Base-Base interactions energy: -405.442 where: short stacking energy: -148.082 Base-Backbone interact. energy: -0.076 local terms energy: -134.979212 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -516.015532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.015532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.747285 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -143.402 Base-Backbone interact. energy: 3.117 local terms energy: -127.371407 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -513.694761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.694761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.786295 (E_RNA) where: Base-Base interactions energy: -386.173 where: short stacking energy: -138.282 Base-Backbone interact. energy: -0.103 local terms energy: -129.511114 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -37.548 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -498.768137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.768137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.474281 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -138.984 Base-Backbone interact. energy: 2.002 local terms energy: -125.863227 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.798 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -616.522569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.522569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.806895 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.002 local terms energy: -167.364076 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -52.397 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: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -616.341706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.341706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.488552 (E_RNA) where: Base-Base interactions energy: -450.046 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.001 local terms energy: -166.441343 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -611.245404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.245404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.318060 (E_RNA) where: Base-Base interactions energy: -452.462 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.001 local terms energy: -158.855098 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -588.186677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.186677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472356 (E_RNA) where: Base-Base interactions energy: -433.632 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.007 local terms energy: -154.832893 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.536 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -559.236458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.236458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.827406 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -160.151 Base-Backbone interact. energy: 0.760 local terms energy: -155.178927 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -40.163 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -549.337586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.337586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469370 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -151.276 Base-Backbone interact. energy: 0.685 local terms energy: -137.198944 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -539.192146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.192146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.296757 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -149.533 Base-Backbone interact. energy: -1.022 local terms energy: -137.184911 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -513.300529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.300529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.557343 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.840 local terms energy: -136.363483 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -527.186042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.186042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.415422 (E_RNA) where: Base-Base interactions energy: -397.388 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.482 local terms energy: -130.545363 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -505.743290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.743290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.906592 (E_RNA) where: Base-Base interactions energy: -365.985 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.232 local terms energy: -145.690333 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -617.939696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.939696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.961628 (E_RNA) where: Base-Base interactions energy: -448.909 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.000 local terms energy: -169.051759 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -613.691059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.691059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.925671 (E_RNA) where: Base-Base interactions energy: -447.051 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.001 local terms energy: -166.873188 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -611.204078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.204078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243029 (E_RNA) where: Base-Base interactions energy: -450.926 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.002 local terms energy: -160.315225 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -605.929761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.929761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051024 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.122 local terms energy: -164.769958 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.252 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -553.842002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.842002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.307269 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.470 local terms energy: -140.697900 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -556.329126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.329126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843215 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -158.731 Base-Backbone interact. energy: 5.076 local terms energy: -144.671346 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -40.353 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -532.066444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.066444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.571773 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -146.691 Base-Backbone interact. energy: 0.853 local terms energy: -134.353433 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -511.767831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.767831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.510825 (E_RNA) where: Base-Base interactions energy: -383.919 where: short stacking energy: -141.967 Base-Backbone interact. energy: 2.810 local terms energy: -133.401743 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -507.342723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.342723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.069895 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -140.045 Base-Backbone interact. energy: 0.372 local terms energy: -126.442066 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 4.727 (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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -523.967023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.967023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.182136 (E_RNA) where: Base-Base interactions energy: -398.830 where: short stacking energy: -145.157 Base-Backbone interact. energy: 3.572 local terms energy: -128.924483 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -613.404777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.404777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.797796 (E_RNA) where: Base-Base interactions energy: -454.709 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.002 local terms energy: -159.087056 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -612.549285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.549285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.745862 (E_RNA) where: Base-Base interactions energy: -452.861 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.001 local terms energy: -160.918963 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.197 (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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -603.940675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.137012 (E_RNA) where: Base-Base interactions energy: -440.935 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.001 local terms energy: -163.201727 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -601.278997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.539309 (E_RNA) where: Base-Base interactions energy: -442.479 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.075 local terms energy: -158.985442 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -542.508440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.508440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.811775 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -149.201 Base-Backbone interact. energy: 0.464 local terms energy: -140.549727 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -530.217779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.217779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.532372 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.304 local terms energy: -134.161825 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -38.952 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -530.716969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.716969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.383344 (E_RNA) where: Base-Base interactions energy: -383.514 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.954 local terms energy: -146.915543 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -510.277229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.277229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.463678 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -141.698 Base-Backbone interact. energy: 0.327 local terms energy: -125.299342 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -37.167 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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -496.990413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.990413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.236089 (E_RNA) where: Base-Base interactions energy: -369.796 where: short stacking energy: -134.814 Base-Backbone interact. energy: -1.677 local terms energy: -129.763177 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 4.246 (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: 301 Temperature: 1.350000 Total energy: -508.339729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.339729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.923468 (E_RNA) where: Base-Base interactions energy: -385.565 where: short stacking energy: -145.910 Base-Backbone interact. energy: -0.379 local terms energy: -123.980139 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -614.926831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.926831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.991401 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.001 local terms energy: -167.888577 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.095 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -615.456210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.456210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.614777 (E_RNA) where: Base-Base interactions energy: -454.681 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.001 local terms energy: -160.932944 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -602.540242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.540242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185514 (E_RNA) where: Base-Base interactions energy: -445.038 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.001 local terms energy: -158.146554 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.581 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -600.254161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.254161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870611 (E_RNA) where: Base-Base interactions energy: -446.285 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.000 local terms energy: -154.585673 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -48.006 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -563.525202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.525202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037166 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -158.541 Base-Backbone interact. energy: 2.061 local terms energy: -139.860101 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -40.086 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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -544.445767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.643623 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.175 local terms energy: -140.751405 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -528.379642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.379642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.996883 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -143.905 Base-Backbone interact. energy: 1.090 local terms energy: -123.014871 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -35.896 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -539.673723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.673723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630846 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -143.787 Base-Backbone interact. energy: 2.396 local terms energy: -139.119373 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -538.728557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.728557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.669821 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -147.536 Base-Backbone interact. energy: 1.188 local terms energy: -138.722572 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -514.437668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.437668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.253906 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.521 local terms energy: -118.790924 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -623.078257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.078257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.206780 (E_RNA) where: Base-Base interactions energy: -454.743 where: short stacking energy: -174.485 Base-Backbone interact. energy: -0.239 local terms energy: -169.194011 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -609.492507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.492507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.693681 (E_RNA) where: Base-Base interactions energy: -449.590 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.173 local terms energy: -159.930385 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -615.582292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.582292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.653142 (E_RNA) where: Base-Base interactions energy: -453.617 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.003 local terms energy: -162.032944 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -50.298 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: 303 Temperature: 1.050000 Total energy: -596.944987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.502713 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.052 local terms energy: -151.868302 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -565.274664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663534 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.225 local terms energy: -144.533295 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -41.277 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -539.052515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.052515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.558123 (E_RNA) where: Base-Base interactions energy: -403.120 where: short stacking energy: -145.097 Base-Backbone interact. energy: 0.013 local terms energy: -137.451282 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -530.315864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.315864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.742554 (E_RNA) where: Base-Base interactions energy: -394.310 where: short stacking energy: -147.401 Base-Backbone interact. energy: 2.205 local terms energy: -138.637243 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -38.915 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -543.990669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.990669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.536372 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -141.767 Base-Backbone interact. energy: 1.697 local terms energy: -144.797682 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -525.451782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.451782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.334080 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -137.115 Base-Backbone interact. energy: 0.064 local terms energy: -139.562975 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -498.876103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.876103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.058624 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.414 local terms energy: -122.385410 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -615.783948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.783948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.876515 (E_RNA) where: Base-Base interactions energy: -451.493 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.003 local terms energy: -164.381094 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -52.303 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -611.327825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.327825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.724001 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.281 local terms energy: -166.690629 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -610.001092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.001092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.247651 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.000 local terms energy: -167.690991 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -601.900918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030739 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.001 local terms energy: -160.802436 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.563 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: 304 Temperature: 1.100000 Total energy: -556.468820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.468820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.859951 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.278 local terms energy: -139.588378 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -546.177397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.177397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894273 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -146.559 Base-Backbone interact. energy: 1.093 local terms energy: -131.618992 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -36.498 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -557.207887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.301015 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -150.096 Base-Backbone interact. energy: 0.009 local terms energy: -141.171582 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -522.978740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.978740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900558 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.605 local terms energy: -137.303464 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -520.167684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.167684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.656200 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -135.241 Base-Backbone interact. energy: -1.211 local terms energy: -134.092488 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -513.752631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.752631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.905673 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -142.716 Base-Backbone interact. energy: 0.619 local terms energy: -131.034299 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -39.427 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: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -614.456111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.456111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.516446 (E_RNA) where: Base-Base interactions energy: -449.604 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.001 local terms energy: -165.869789 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -608.125777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.125777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.281285 (E_RNA) where: Base-Base interactions energy: -449.247 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.004 local terms energy: -159.029903 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -604.061867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.061867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.393799 (E_RNA) where: Base-Base interactions energy: -445.235 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.001 local terms energy: -159.158284 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -604.081737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.081737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644169 (E_RNA) where: Base-Base interactions energy: -445.509 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.133880 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.357 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: 305 Temperature: 1.100000 Total energy: -550.749449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.380792 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.286 local terms energy: -141.879793 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -41.498 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -547.753686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.753686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293411 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.537 local terms energy: -136.509428 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.540 (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: 305 Temperature: 1.200000 Total energy: -536.152962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.152962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.809584 (E_RNA) where: Base-Base interactions energy: -406.212 where: short stacking energy: -148.003 Base-Backbone interact. energy: -1.973 local terms energy: -128.624274 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -530.292983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.292983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977542 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.014 local terms energy: -131.685206 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -513.702868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.702868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.613520 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -144.150 Base-Backbone interact. energy: 0.132 local terms energy: -144.590215 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -489.245711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.245711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.712216 (E_RNA) where: Base-Base interactions energy: -372.876 where: short stacking energy: -130.184 Base-Backbone interact. energy: 1.305 local terms energy: -121.131761 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -614.676217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.676217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.791219 (E_RNA) where: Base-Base interactions energy: -453.621 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.157 local terms energy: -161.167526 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -608.174140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.174140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.667811 (E_RNA) where: Base-Base interactions energy: -444.177 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.290 local terms energy: -164.200566 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -50.354 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -612.206678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.206678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.501620 (E_RNA) where: Base-Base interactions energy: -451.685 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.013 local terms energy: -160.803465 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.584 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -605.483255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.483255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.656027 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.494 local terms energy: -163.579668 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -51.663 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: 306 Temperature: 1.100000 Total energy: -555.137655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.001774 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -146.796 Base-Backbone interact. energy: -1.153 local terms energy: -139.784281 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -41.450 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -545.204704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.204704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257210 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -146.845 Base-Backbone interact. energy: 4.291 local terms energy: -137.165413 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -525.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.591510 (E_RNA) where: Base-Base interactions energy: -386.997 where: short stacking energy: -137.782 Base-Backbone interact. energy: -0.067 local terms energy: -141.527238 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -532.044156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.044156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.713522 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -133.523 Base-Backbone interact. energy: 1.041 local terms energy: -146.877467 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -497.033569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.033569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.513690 (E_RNA) where: Base-Base interactions energy: -375.461 where: short stacking energy: -127.128 Base-Backbone interact. energy: 0.778 local terms energy: -124.780236 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -537.933189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.933189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.393569 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.447 local terms energy: -139.627044 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -39.603 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: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -615.407396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.407396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.063817 (E_RNA) where: Base-Base interactions energy: -449.629 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.005 local terms energy: -166.429221 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -609.955626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.955626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.149159 (E_RNA) where: Base-Base interactions energy: -446.895 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.003 local terms energy: -163.251336 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -50.767 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -602.234110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.234110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.482625 (E_RNA) where: Base-Base interactions energy: -438.880 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.004 local terms energy: -163.598149 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.343 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -594.497305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688958 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.123 local terms energy: -154.297526 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -550.633537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804748 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.950 local terms energy: -151.689116 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 3.171 (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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -554.346825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.346825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.654728 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.032 local terms energy: -145.203166 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -37.336 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -543.509352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.509352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.422982 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -148.072 Base-Backbone interact. energy: 0.988 local terms energy: -144.434524 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -482.877101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.877101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.072679 (E_RNA) where: Base-Base interactions energy: -362.854 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.475 local terms energy: -121.743638 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -520.850598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.850598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.237607 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -143.914 Base-Backbone interact. energy: 2.971 local terms energy: -122.189411 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -511.428728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.428728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.514467 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -142.731 Base-Backbone interact. energy: -1.015 local terms energy: -126.980327 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 2.086 (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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -618.093673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.093673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.258067 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.290 local terms energy: -166.441145 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -600.145180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465536 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.163 local terms energy: -159.559507 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.082584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457088 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.001 local terms energy: -160.599946 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -599.859851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.859851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010172 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.001 local terms energy: -156.269182 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -556.141382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.716634 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -150.255 Base-Backbone interact. energy: 0.306 local terms energy: -148.861489 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -542.237231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.583517 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -133.173 Base-Backbone interact. energy: 0.381 local terms energy: -143.055456 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -516.097615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.097615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.386934 (E_RNA) where: Base-Base interactions energy: -392.040 where: short stacking energy: -135.959 Base-Backbone interact. energy: -1.318 local terms energy: -124.029108 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -35.023 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: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -522.804541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.804541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354449 (E_RNA) where: Base-Base interactions energy: -390.546 where: short stacking energy: -139.090 Base-Backbone interact. energy: 0.201 local terms energy: -133.008775 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -38.731 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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -530.981756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.981756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.615851 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -144.483 Base-Backbone interact. energy: 0.505 local terms energy: -138.802329 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -41.228 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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -512.756033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.756033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357101 (E_RNA) where: Base-Base interactions energy: -385.249 where: short stacking energy: -133.491 Base-Backbone interact. energy: -0.517 local terms energy: -127.591614 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -611.624449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.624449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.808949 (E_RNA) where: Base-Base interactions energy: -447.881 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.002 local terms energy: -163.925631 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.812 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -616.251118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.251118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.410859 (E_RNA) where: Base-Base interactions energy: -451.923 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.001 local terms energy: -164.487363 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.423 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -601.552817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.552817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160372 (E_RNA) where: Base-Base interactions energy: -450.055 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.001 local terms energy: -152.779172 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -602.152558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.152558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305132 (E_RNA) where: Base-Base interactions energy: -444.230 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.042 local terms energy: -158.033625 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -558.939004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.458683 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -157.544 Base-Backbone interact. energy: 2.767 local terms energy: -139.188019 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -513.437620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.437620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783540 (E_RNA) where: Base-Base interactions energy: -387.448 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.289 local terms energy: -128.047011 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -529.547451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.547451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.290467 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -148.234 Base-Backbone interact. energy: 0.977 local terms energy: -141.373585 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -523.561769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.561769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.061698 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.262 local terms energy: -149.738925 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -39.035 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: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -541.805538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.805538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.445846 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -154.431 Base-Backbone interact. energy: 6.186 local terms energy: -129.474890 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -41.239 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -505.224242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.224242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.294691 (E_RNA) where: Base-Base interactions energy: -381.880 where: short stacking energy: -135.105 Base-Backbone interact. energy: -0.515 local terms energy: -125.899606 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -617.998573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.998573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.145452 (E_RNA) where: Base-Base interactions energy: -448.736 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.008 local terms energy: -169.401460 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -606.933086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.933086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026308 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.000 local terms energy: -164.752440 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -49.222 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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -607.537856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.537856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907276 (E_RNA) where: Base-Base interactions energy: -446.539 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.590 local terms energy: -160.777752 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -594.460350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.460350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835312 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.001 local terms energy: -163.958388 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -521.146917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.146917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.782866 (E_RNA) where: Base-Base interactions energy: -384.040 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.015 local terms energy: -141.728405 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -547.617215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.345788 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.715 local terms energy: -138.126511 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -544.553410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.553410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281589 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -142.810 Base-Backbone interact. energy: 0.858 local terms energy: -142.696758 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -38.822 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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -509.577511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.577511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.366811 (E_RNA) where: Base-Base interactions energy: -388.849 where: short stacking energy: -139.859 Base-Backbone interact. energy: 3.014 local terms energy: -128.531812 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -501.402122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.402122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510606 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -135.929 Base-Backbone interact. energy: 3.058 local terms energy: -126.219447 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -34.989 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: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -532.545671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.545671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.156295 (E_RNA) where: Base-Base interactions energy: -392.130 where: short stacking energy: -149.364 Base-Backbone interact. energy: 1.634 local terms energy: -142.659643 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -618.726710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.726710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.871168 (E_RNA) where: Base-Base interactions energy: -452.485 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.001 local terms energy: -166.733469 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -614.934508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.934508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.049193 (E_RNA) where: Base-Base interactions energy: -451.772 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.289 local terms energy: -162.988432 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -607.111103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.247642 (E_RNA) where: Base-Base interactions energy: -453.221 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.005 local terms energy: -154.021907 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.521 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -592.836982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.836982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180371 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.003 local terms energy: -155.454034 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -523.736713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.736713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.353392 (E_RNA) where: Base-Base interactions energy: -393.953 where: short stacking energy: -141.057 Base-Backbone interact. energy: -1.016 local terms energy: -130.384950 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -554.531967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.531967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.258623 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -148.904 Base-Backbone interact. energy: 0.284 local terms energy: -139.977798 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -527.255598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.255598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.047234 (E_RNA) where: Base-Base interactions energy: -390.447 where: short stacking energy: -138.571 Base-Backbone interact. energy: -0.382 local terms energy: -137.217978 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -528.197843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.197843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.825878 (E_RNA) where: Base-Base interactions energy: -390.512 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.584 local terms energy: -139.729656 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -37.361 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -493.075255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.075255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.323379 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -129.696 Base-Backbone interact. energy: -2.183 local terms energy: -133.151976 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -36.001 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -509.022130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.558666 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -144.298 Base-Backbone interact. energy: 1.123 local terms energy: -135.373508 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -610.585840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.585840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929035 (E_RNA) where: Base-Base interactions energy: -449.401 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.280 local terms energy: -161.247504 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -611.072201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.072201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.275772 (E_RNA) where: Base-Base interactions energy: -452.972 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.000 local terms energy: -160.009248 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -609.216782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.216782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404967 (E_RNA) where: Base-Base interactions energy: -454.058 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.001 local terms energy: -155.346135 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -599.213255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.213255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474398 (E_RNA) where: Base-Base interactions energy: -442.890 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.001 local terms energy: -156.985479 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -559.909389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688485 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.738 local terms energy: -148.657406 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -514.143297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.143297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.315891 (E_RNA) where: Base-Base interactions energy: -382.105 where: short stacking energy: -136.637 Base-Backbone interact. energy: -0.375 local terms energy: -134.835125 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -38.866 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -543.126383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461627 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -144.796 Base-Backbone interact. energy: 0.390 local terms energy: -137.272886 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -528.972786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.972786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.696508 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.211 local terms energy: -130.324152 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -532.325545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.325545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.345497 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.687 local terms energy: -113.372384 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -512.515071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.266244 (E_RNA) where: Base-Base interactions energy: -377.779 where: short stacking energy: -137.867 Base-Backbone interact. energy: -0.986 local terms energy: -141.501137 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 7.751 (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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -613.621793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.621793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.865475 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.002 local terms energy: -168.601023 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.916 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -608.437972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.437972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.599224 (E_RNA) where: Base-Base interactions energy: -446.491 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.008 local terms energy: -162.100573 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.600 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -603.105614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.105614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268081 (E_RNA) where: Base-Base interactions energy: -446.569 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.000 local terms energy: -156.698364 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.447 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -571.746430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.182235 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.198 local terms energy: -141.652409 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -588.569170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.986258 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.028 local terms energy: -157.732619 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -547.221283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.221283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128252 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -150.363 Base-Backbone interact. energy: 0.404 local terms energy: -133.968354 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -35.473 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -502.904565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.904565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.226821 (E_RNA) where: Base-Base interactions energy: -375.913 where: short stacking energy: -139.455 Base-Backbone interact. energy: 1.469 local terms energy: -132.782081 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -514.376731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.376731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.682259 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -140.163 Base-Backbone interact. energy: -0.689 local terms energy: -130.766496 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -502.519113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.519113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.866786 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -132.191 Base-Backbone interact. energy: -0.743 local terms energy: -108.536744 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -37.977 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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -499.845521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.845521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.999251 (E_RNA) where: Base-Base interactions energy: -382.420 where: short stacking energy: -132.361 Base-Backbone interact. energy: 4.494 local terms energy: -123.073229 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -33.505 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -610.415224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.652724 (E_RNA) where: Base-Base interactions energy: -447.706 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.156 local terms energy: -163.476665 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.238 (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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -612.265198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.265198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.432678 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.001 local terms energy: -168.938772 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -603.363952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.363952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583181 (E_RNA) where: Base-Base interactions energy: -444.849 where: short stacking energy: -168.082 Base-Backbone interact. energy: 1.034 local terms energy: -159.769063 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -51.450 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -567.661590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298386 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -154.177 Base-Backbone interact. energy: -1.667 local terms energy: -148.419427 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -589.238923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.238923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869507 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.002 local terms energy: -162.714884 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -542.148356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.148356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.592333 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.597 local terms energy: -142.978429 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -524.016717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.016717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.596510 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -144.665 Base-Backbone interact. energy: 1.035 local terms energy: -133.157261 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -500.168283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.168283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.249874 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -134.510 Base-Backbone interact. energy: -0.621 local terms energy: -125.979998 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -496.425718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.425718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.383950 (E_RNA) where: Base-Base interactions energy: -371.387 where: short stacking energy: -134.661 Base-Backbone interact. energy: 1.079 local terms energy: -129.075274 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -504.635871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.635871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.490065 (E_RNA) where: Base-Base interactions energy: -375.633 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.614 local terms energy: -131.242948 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -613.777422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.777422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.033154 (E_RNA) where: Base-Base interactions energy: -453.578 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.001 local terms energy: -160.453296 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -608.488503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.647834 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.000 local terms energy: -159.847696 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.623 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -609.098938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.098938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.322482 (E_RNA) where: Base-Base interactions energy: -447.218 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.042 local terms energy: -162.062582 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.057 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -595.102947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.102947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.395413 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.002 local terms energy: -159.016844 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -569.024982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.024982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176001 (E_RNA) where: Base-Base interactions energy: -425.526 where: short stacking energy: -158.762 Base-Backbone interact. energy: 2.262 local terms energy: -145.911397 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -548.574659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.574659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.819509 (E_RNA) where: Base-Base interactions energy: -407.750 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.162 local terms energy: -141.907000 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -539.096988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.096988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.538185 (E_RNA) where: Base-Base interactions energy: -402.443 where: short stacking energy: -151.150 Base-Backbone interact. energy: 1.681 local terms energy: -138.776028 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -37.544 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -504.470092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.470092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.371032 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -146.414 Base-Backbone interact. energy: 1.358 local terms energy: -117.049477 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -495.926593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.926593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.853215 (E_RNA) where: Base-Base interactions energy: -370.875 where: short stacking energy: -136.226 Base-Backbone interact. energy: 1.882 local terms energy: -127.925490 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -503.468207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.468207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.902728 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -142.116 Base-Backbone interact. energy: 4.989 local terms energy: -121.123193 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -609.799069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.799069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.871692 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.003 local terms energy: -168.272873 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -610.972273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.972273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.198216 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.041 local terms energy: -165.416810 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -613.582023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.582023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.640205 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.003 local terms energy: -170.561037 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -599.424587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.886187 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.280 local terms energy: -164.023304 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -560.663435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.663435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.973474 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -155.203 Base-Backbone interact. energy: 1.075 local terms energy: -139.681817 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 1.310 (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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -540.672801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.279824 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -146.414 Base-Backbone interact. energy: 2.080 local terms energy: -132.751290 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -39.917 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: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -533.899386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.899386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.879262 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -150.562 Base-Backbone interact. energy: 1.653 local terms energy: -140.401154 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -486.140824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.140824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.869106 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -127.423 Base-Backbone interact. energy: -0.507 local terms energy: -114.052432 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -35.738 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -515.265663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.597438 (E_RNA) where: Base-Base interactions energy: -390.712 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.286 local terms energy: -126.599695 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -498.174020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.174020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.995552 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.144 local terms energy: -114.046833 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -612.608506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.608506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.658717 (E_RNA) where: Base-Base interactions energy: -457.741 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.289 local terms energy: -154.628907 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -610.962427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.166796 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.001 local terms energy: -166.291275 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -606.564934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745586 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.000 local terms energy: -169.319708 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.512 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -599.262730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.577585 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.001 local terms energy: -155.819508 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -49.073 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: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -565.524479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.524479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.108565 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -154.968 Base-Backbone interact. energy: -1.082 local terms energy: -138.311192 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -540.955664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.955664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.743691 (E_RNA) where: Base-Base interactions energy: -389.644 where: short stacking energy: -137.539 Base-Backbone interact. energy: 3.533 local terms energy: -155.633435 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -540.753689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.753689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.254653 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.539 local terms energy: -137.513013 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -536.274864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.274864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141055 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -149.184 Base-Backbone interact. energy: 0.101 local terms energy: -129.449692 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 1.866 (S_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: 317 Temperature: 1.300000 Total energy: -476.861387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.861387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.356498 (E_RNA) where: Base-Base interactions energy: -353.400 where: short stacking energy: -127.248 Base-Backbone interact. energy: -1.004 local terms energy: -125.738991 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -474.029206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.029206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.340341 (E_RNA) where: Base-Base interactions energy: -350.353 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.391 local terms energy: -128.595989 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -617.424468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.424468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.602965 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.002 local terms energy: -168.159633 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.959 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: 318 Temperature: 0.950000 Total energy: -612.152536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.152536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.343423 (E_RNA) where: Base-Base interactions energy: -452.887 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.001 local terms energy: -159.455632 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -47.993 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -610.315813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.315813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.480049 (E_RNA) where: Base-Base interactions energy: -455.958 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.001 local terms energy: -154.534171 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -597.554332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716708 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.001 local terms energy: -161.250237 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -554.861084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.861084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186577 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -148.049 Base-Backbone interact. energy: 3.101 local terms energy: -134.600245 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -547.785485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.785485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072287 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.293 local terms energy: -132.986293 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -39.220 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -540.204696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.204696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.570861 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -154.540 Base-Backbone interact. energy: 0.050 local terms energy: -132.249532 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -42.160 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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -506.061809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.061809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.947142 (E_RNA) where: Base-Base interactions energy: -374.662 where: short stacking energy: -135.400 Base-Backbone interact. energy: 3.508 local terms energy: -138.793612 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -489.752616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.752616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.713730 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.323 local terms energy: -116.308780 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -495.264830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.264830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.099206 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.153 local terms energy: -125.813502 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -610.275478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.275478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.447901 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.574 local terms energy: -163.662538 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -612.951396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.951396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.266969 (E_RNA) where: Base-Base interactions energy: -448.428 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.001 local terms energy: -165.213685 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -602.579194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.579194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972293 (E_RNA) where: Base-Base interactions energy: -436.977 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.001 local terms energy: -165.994342 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -596.536592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.536592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858014 (E_RNA) where: Base-Base interactions energy: -445.086 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.001 local terms energy: -151.771361 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.348 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -551.045353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.382461 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -151.392 Base-Backbone interact. energy: 1.431 local terms energy: -145.448363 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -544.146314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.146314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.502502 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.198 local terms energy: -142.138911 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -537.382357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.382357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.456234 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.110 local terms energy: -133.911648 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -37.754 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -499.399797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.399797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.999624 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -133.152 Base-Backbone interact. energy: 1.452 local terms energy: -116.675641 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -491.931798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.931798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.145369 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -138.082 Base-Backbone interact. energy: 0.580 local terms energy: -120.648870 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -491.931096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.931096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.326911 (E_RNA) where: Base-Base interactions energy: -366.354 where: short stacking energy: -132.925 Base-Backbone interact. energy: 1.712 local terms energy: -134.236051 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -616.401242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.401242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508035 (E_RNA) where: Base-Base interactions energy: -446.809 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.026 local terms energy: -169.673339 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -607.472368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.472368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.805473 (E_RNA) where: Base-Base interactions energy: -445.684 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.157 local terms energy: -161.963683 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -48.410 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -604.064998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.064998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.188869 (E_RNA) where: Base-Base interactions energy: -452.869 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.001 local terms energy: -151.318728 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.313 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: 320 Temperature: 1.050000 Total energy: -598.585208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.585208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.763531 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.001 local terms energy: -158.216909 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.205 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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -540.653036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922866 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -155.085 Base-Backbone interact. energy: 0.657 local terms energy: -132.536080 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -556.689940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185459 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -148.072 Base-Backbone interact. energy: 1.712 local terms energy: -142.988342 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -519.300812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.300812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.269372 (E_RNA) where: Base-Base interactions energy: -390.212 where: short stacking energy: -141.451 Base-Backbone interact. energy: 3.846 local terms energy: -133.903274 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -36.399 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: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -523.094328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883347 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.539 local terms energy: -132.253224 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -493.394322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.394322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.435691 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -131.530 Base-Backbone interact. energy: -1.295 local terms energy: -125.120150 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -471.755901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.755901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.158349 (E_RNA) where: Base-Base interactions energy: -361.369 where: short stacking energy: -126.406 Base-Backbone interact. energy: 4.618 local terms energy: -121.312423 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -626.776238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.776238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.921277 (E_RNA) where: Base-Base interactions energy: -453.200 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.000 local terms energy: -173.721157 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -52.032 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -608.150784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.150784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295443 (E_RNA) where: Base-Base interactions energy: -450.894 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.000 local terms energy: -157.401288 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -603.826633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.826633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514015 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.218 local terms energy: -167.249370 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -606.117947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.117947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192096 (E_RNA) where: Base-Base interactions energy: -445.357 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.000 local terms energy: -160.835126 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -542.172590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.172590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.873379 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.878 local terms energy: -136.640745 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -37.335 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -534.551889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.551889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971279 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -148.675 Base-Backbone interact. energy: 2.576 local terms energy: -134.209876 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -557.840906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.840906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291856 (E_RNA) where: Base-Base interactions energy: -415.783 where: short stacking energy: -153.851 Base-Backbone interact. energy: 4.713 local terms energy: -147.221811 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -40.859 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: 321 Temperature: 1.250000 Total energy: -525.903112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.903112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.197995 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -137.635 Base-Backbone interact. energy: 0.822 local terms energy: -145.474931 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -510.125297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.523485 (E_RNA) where: Base-Base interactions energy: -381.466 where: short stacking energy: -144.530 Base-Backbone interact. energy: -1.448 local terms energy: -129.610218 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -474.434437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.434437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.264119 (E_RNA) where: Base-Base interactions energy: -351.504 where: short stacking energy: -124.158 Base-Backbone interact. energy: -0.100 local terms energy: -125.679130 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -622.324668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.324668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.618761 (E_RNA) where: Base-Base interactions energy: -449.425 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.164 local terms energy: -173.167864 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -615.993334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.993334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.118967 (E_RNA) where: Base-Base interactions energy: -458.972 where: short stacking energy: -176.112 Base-Backbone interact. energy: -0.041 local terms energy: -157.106304 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -49.827 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: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -601.639720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.639720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.717148 (E_RNA) where: Base-Base interactions energy: -444.574 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.041 local terms energy: -157.101585 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.959 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -585.657942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785433 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.008 local terms energy: -150.676833 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -560.672095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.672095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224637 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.331 local terms energy: -139.630546 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -547.562337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.562337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.460795 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -148.503 Base-Backbone interact. energy: -1.255 local terms energy: -153.020885 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -535.827486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.827486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.515812 (E_RNA) where: Base-Base interactions energy: -403.322 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.478 local terms energy: -132.716593 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -40.513 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -510.470937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.470937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.030543 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -135.327 Base-Backbone interact. energy: -0.349 local terms energy: -144.294275 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 4.560 (S_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: 322 Temperature: 1.300000 Total energy: -474.484234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.484234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.785849 (E_RNA) where: Base-Base interactions energy: -361.877 where: short stacking energy: -133.777 Base-Backbone interact. energy: 1.507 local terms energy: -116.415311 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -501.738454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.738454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.188341 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -133.952 Base-Backbone interact. energy: 0.942 local terms energy: -137.753421 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 2.450 (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: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -620.042731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.042731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.448144 (E_RNA) where: Base-Base interactions energy: -454.660 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.001 local terms energy: -165.787780 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.569 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -604.123591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.473813 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.047 local terms energy: -160.883269 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.816 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: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -606.564226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.707492 (E_RNA) where: Base-Base interactions energy: -449.635 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.281 local terms energy: -156.791645 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -586.320973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.320973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449593 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.005 local terms energy: -149.036609 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -558.717015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964364 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -155.956 Base-Backbone interact. energy: -1.734 local terms energy: -138.401041 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -39.103 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: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -537.443850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.443850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.760527 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -149.266 Base-Backbone interact. energy: 1.700 local terms energy: -142.130081 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -534.366870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.366870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.366232 (E_RNA) where: Base-Base interactions energy: -402.259 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.752 local terms energy: -132.355347 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -37.257 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: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -503.535838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.535838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.575858 (E_RNA) where: Base-Base interactions energy: -374.527 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.630 local terms energy: -133.419372 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -37.428 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -517.963608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.963608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.114871 (E_RNA) where: Base-Base interactions energy: -397.476 where: short stacking energy: -146.454 Base-Backbone interact. energy: 0.156 local terms energy: -122.794037 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -494.408912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.408912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.414690 (E_RNA) where: Base-Base interactions energy: -374.389 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.132 local terms energy: -120.894251 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -617.671111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.671111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.770253 (E_RNA) where: Base-Base interactions energy: -447.336 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.002 local terms energy: -170.432516 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -607.044877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.324520 (E_RNA) where: Base-Base interactions energy: -447.501 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.311 local terms energy: -159.512331 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -611.272961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.272961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.306995 (E_RNA) where: Base-Base interactions energy: -450.054 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.001 local terms energy: -161.251550 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -592.822585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059267 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.001 local terms energy: -157.483206 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -557.580775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.580775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.004598 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.611 local terms energy: -137.922183 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -548.073231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.073231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.635475 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.750 local terms energy: -137.816052 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -38.857 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -518.546628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.546628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.371151 (E_RNA) where: Base-Base interactions energy: -380.945 where: short stacking energy: -137.751 Base-Backbone interact. energy: -0.253 local terms energy: -140.172380 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -524.577378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.317398 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -145.677 Base-Backbone interact. energy: 3.335 local terms energy: -136.670559 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -510.875517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.709881 (E_RNA) where: Base-Base interactions energy: -380.254 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.747 local terms energy: -130.708751 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -36.501 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: 324 Temperature: 1.350000 Total energy: -495.143887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.143887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.559088 (E_RNA) where: Base-Base interactions energy: -379.554 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.388 local terms energy: -119.617082 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -619.140949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.140949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.365930 (E_RNA) where: Base-Base interactions energy: -452.191 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.003 local terms energy: -167.171491 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -612.863316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.863316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.955796 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.437 local terms energy: -168.887225 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -608.375710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.375710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488686 (E_RNA) where: Base-Base interactions energy: -441.322 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.211 local terms energy: -166.955472 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -598.330050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.423491 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.002 local terms energy: -148.021186 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -537.393938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.393938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320398 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -140.935 Base-Backbone interact. energy: 2.126 local terms energy: -143.735429 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -533.995925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475094 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.446 local terms energy: -142.205254 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 3.479 (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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -542.771930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558631 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -151.407 Base-Backbone interact. energy: -1.016 local terms energy: -132.600003 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -518.752077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.752077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.310452 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -139.210 Base-Backbone interact. energy: 0.880 local terms energy: -128.315683 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -520.454365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.147531 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.363 local terms energy: -137.067514 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 4.693 (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: 325 Temperature: 1.350000 Total energy: -475.697329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.697329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.434280 (E_RNA) where: Base-Base interactions energy: -358.771 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.588 local terms energy: -118.075188 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -615.818022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.818022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.061451 (E_RNA) where: Base-Base interactions energy: -458.411 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.212 local terms energy: -157.438236 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -51.374 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: 326 Temperature: 0.950000 Total energy: -612.087631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.087631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.319875 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.001 local terms energy: -168.741175 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -52.812 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -599.877241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.877241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187665 (E_RNA) where: Base-Base interactions energy: -446.482 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.608 local terms energy: -153.097698 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -51.719 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -598.626274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.626274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.797241 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.075 local terms energy: -153.152978 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -538.910191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.910191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.392312 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -142.589 Base-Backbone interact. energy: 3.660 local terms energy: -144.093177 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -39.836 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -541.800662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.800662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556249 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -146.236 Base-Backbone interact. energy: 0.189 local terms energy: -144.599009 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -548.369926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.369926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.915534 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -150.573 Base-Backbone interact. energy: 3.411 local terms energy: -144.477981 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -531.973776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.973776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.841202 (E_RNA) where: Base-Base interactions energy: -416.549 where: short stacking energy: -149.541 Base-Backbone interact. energy: 0.160 local terms energy: -117.452324 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -39.613 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -495.170678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.170678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.679313 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -138.120 Base-Backbone interact. energy: 5.222 local terms energy: -122.246754 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -506.997162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.997162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.965626 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -138.232 Base-Backbone interact. energy: -0.058 local terms energy: -135.879007 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -622.905978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.905978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.992787 (E_RNA) where: Base-Base interactions energy: -452.514 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.176 local terms energy: -170.302409 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -625.782953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.782953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.883297 (E_RNA) where: Base-Base interactions energy: -461.370 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.001 local terms energy: -164.513035 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -605.344240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417654 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.001 local terms energy: -166.416903 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -589.902065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.517240 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.280 local terms energy: -149.252019 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.399 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -537.746119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.746119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540030 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -148.281 Base-Backbone interact. energy: 0.088 local terms energy: -133.407279 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -541.535825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.535825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027339 (E_RNA) where: Base-Base interactions energy: -404.944 where: short stacking energy: -148.355 Base-Backbone interact. energy: 2.201 local terms energy: -139.283945 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -530.865240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.865240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.285330 (E_RNA) where: Base-Base interactions energy: -390.579 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.788 local terms energy: -139.918351 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -510.448333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.448333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.084612 (E_RNA) where: Base-Base interactions energy: -380.049 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.396 local terms energy: -130.639877 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -34.569 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -519.765277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.765277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.957160 (E_RNA) where: Base-Base interactions energy: -386.181 where: short stacking energy: -143.294 Base-Backbone interact. energy: 0.080 local terms energy: -134.855953 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -503.742276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.742276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.377960 (E_RNA) where: Base-Base interactions energy: -377.358 where: short stacking energy: -139.046 Base-Backbone interact. energy: 1.052 local terms energy: -134.071959 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -614.060629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.060629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.183464 (E_RNA) where: Base-Base interactions energy: -450.861 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.001 local terms energy: -163.321470 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -617.974656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.974656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.219887 (E_RNA) where: Base-Base interactions energy: -451.112 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.000 local terms energy: -167.107337 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -597.388260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670200 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.001 local terms energy: -164.244986 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -600.659859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.659859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919939 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.001 local terms energy: -163.255146 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -564.223767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.223767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.605244 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -159.538 Base-Backbone interact. energy: 0.140 local terms energy: -141.724545 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -38.724 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: 328 Temperature: 1.150000 Total energy: -522.273994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.273994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.162471 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -141.101 Base-Backbone interact. energy: -1.241 local terms energy: -134.074403 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -523.733437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.733437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.745299 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -139.708 Base-Backbone interact. energy: 0.569 local terms energy: -138.102135 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.101 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -508.355469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.355469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.654362 (E_RNA) where: Base-Base interactions energy: -381.853 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.234 local terms energy: -134.566900 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -495.742083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.742083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.457162 (E_RNA) where: Base-Base interactions energy: -366.764 where: short stacking energy: -134.452 Base-Backbone interact. energy: 0.787 local terms energy: -134.479530 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -501.440408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.440408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.272432 (E_RNA) where: Base-Base interactions energy: -382.414 where: short stacking energy: -139.521 Base-Backbone interact. energy: 0.830 local terms energy: -122.688121 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 2.832 (S_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: 329 Temperature: 0.900000 Total energy: -618.595280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.595280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.780532 (E_RNA) where: Base-Base interactions energy: -449.112 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.000 local terms energy: -169.667891 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -51.238 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -618.038435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.038435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.136249 (E_RNA) where: Base-Base interactions energy: -449.497 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.041 local terms energy: -168.598115 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -603.471395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.471395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.894795 (E_RNA) where: Base-Base interactions energy: -448.776 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.002 local terms energy: -155.116276 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -48.153 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -595.382086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839220 (E_RNA) where: Base-Base interactions energy: -443.152 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.083 local terms energy: -152.604284 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -562.362658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.626641 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.531 local terms energy: -142.479410 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -540.344090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.344090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.295277 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.428 local terms energy: -130.447384 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -519.243406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.243406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.939139 (E_RNA) where: Base-Base interactions energy: -385.716 where: short stacking energy: -140.066 Base-Backbone interact. energy: 0.264 local terms energy: -134.487176 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -522.518085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.518085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.845919 (E_RNA) where: Base-Base interactions energy: -391.123 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.941 local terms energy: -131.781565 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -37.386 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: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -489.265392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.265392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.408108 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -137.589 Base-Backbone interact. energy: 5.456 local terms energy: -116.226319 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -466.540001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.540001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.851931 (E_RNA) where: Base-Base interactions energy: -350.264 where: short stacking energy: -127.208 Base-Backbone interact. energy: -1.452 local terms energy: -119.135099 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -620.041564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.041564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.447026 (E_RNA) where: Base-Base interactions energy: -456.694 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.161 local terms energy: -163.746552 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -610.429772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.429772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.860267 (E_RNA) where: Base-Base interactions energy: -451.309 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.000 local terms energy: -159.550696 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.983 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -606.380991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.380991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.660017 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.002 local terms energy: -163.177816 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.100 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -602.760250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126000 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.122 local terms energy: -161.022458 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -552.570148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.570148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558450 (E_RNA) where: Base-Base interactions energy: -411.879 where: short stacking energy: -148.313 Base-Backbone interact. energy: 0.748 local terms energy: -142.427787 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -41.191 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -541.051269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.051269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.270670 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -138.921 Base-Backbone interact. energy: 0.198 local terms energy: -135.447466 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -36.565 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -531.424215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.424215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.704724 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -146.596 Base-Backbone interact. energy: 2.965 local terms energy: -135.919540 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -35.561 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -508.538927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.538927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.530306 (E_RNA) where: Base-Base interactions energy: -383.982 where: short stacking energy: -135.246 Base-Backbone interact. energy: -2.577 local terms energy: -122.971008 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -500.549276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.549276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.857164 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -140.267 Base-Backbone interact. energy: 0.832 local terms energy: -137.189093 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 5.308 (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: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -486.501091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.501091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.383089 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -131.184 Base-Backbone interact. energy: 0.131 local terms energy: -114.062406 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -618.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.361910 (E_RNA) where: Base-Base interactions energy: -452.228 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.295 local terms energy: -165.838948 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -609.703856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.970456 (E_RNA) where: Base-Base interactions energy: -449.411 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.281 local terms energy: -160.278310 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -46.260 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -605.258625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.531536 (E_RNA) where: Base-Base interactions energy: -446.377 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.001 local terms energy: -159.153820 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -597.719265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.042533 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.001 local terms energy: -164.851437 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -547.635390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.635390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.052205 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.179 local terms energy: -140.576189 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.417 (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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -544.566243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.566243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.874123 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.840 local terms energy: -139.251766 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -37.931 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -533.973720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.973720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.889454 (E_RNA) where: Base-Base interactions energy: -389.345 where: short stacking energy: -135.193 Base-Backbone interact. energy: 3.125 local terms energy: -149.670233 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -507.575486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.575486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091959 (E_RNA) where: Base-Base interactions energy: -385.328 where: short stacking energy: -142.209 Base-Backbone interact. energy: -0.495 local terms energy: -126.269251 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -496.748454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.748454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.832194 (E_RNA) where: Base-Base interactions energy: -377.856 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.023 local terms energy: -127.952550 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 9.084 (S_DIST_RNA) chem. 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: -493.301687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.301687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.676653 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -131.338 Base-Backbone interact. energy: 4.829 local terms energy: -124.463834 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -621.851548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.851548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.024470 (E_RNA) where: Base-Base interactions energy: -453.186 where: short stacking energy: -175.945 Base-Backbone interact. energy: -0.001 local terms energy: -168.837267 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -613.140725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.140725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.423803 (E_RNA) where: Base-Base interactions energy: -449.438 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.009 local terms energy: -163.976865 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -602.617770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202858 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.041 local terms energy: -166.407886 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -48.800 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -595.282297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.282297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551458 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.003 local terms energy: -163.525289 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.061 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: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -549.976851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.178587 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.265 local terms energy: -141.874786 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -35.861 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: 332 Temperature: 1.150000 Total energy: -549.020430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.020430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441394 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -147.056 Base-Backbone interact. energy: -1.441 local terms energy: -129.758500 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -37.101 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: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -513.332752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.332752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.919348 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.546 local terms energy: -116.815482 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -530.314518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.314518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.370920 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -144.047 Base-Backbone interact. energy: 1.611 local terms energy: -140.643249 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -493.474588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.474588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.776015 (E_RNA) where: Base-Base interactions energy: -364.976 where: short stacking energy: -131.529 Base-Backbone interact. energy: 1.114 local terms energy: -132.913671 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -36.522 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -510.728475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.728475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.631844 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -138.875 Base-Backbone interact. energy: 3.206 local terms energy: -123.159631 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -613.553089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.553089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.819372 (E_RNA) where: Base-Base interactions energy: -453.390 where: short stacking energy: -175.538 Base-Backbone interact. energy: -0.000 local terms energy: -160.429135 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.202 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -604.193957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.193957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410347 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.633877 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.872 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: 333 Temperature: 1.000000 Total energy: -604.309807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.309807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344335 (E_RNA) where: Base-Base interactions energy: -445.209 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.002 local terms energy: -161.575463 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -602.927844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.113507 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.019 local terms energy: -162.997561 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.402 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -541.174292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.174292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.188890 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -149.546 Base-Backbone interact. energy: -1.332 local terms energy: -139.941782 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -519.722953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.722953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978590 (E_RNA) where: Base-Base interactions energy: -392.152 where: short stacking energy: -147.707 Base-Backbone interact. energy: 5.554 local terms energy: -135.252241 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -555.574468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.574468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.087179 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.570 local terms energy: -128.895558 where: bonds (distance) C4'-P energy: -7.931 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -40.816 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: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -519.292924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.292924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.070467 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.675 local terms energy: -138.850110 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -514.416251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.416251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.780130 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -134.260 Base-Backbone interact. energy: 2.570 local terms energy: -140.983545 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -474.820075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.820075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.915972 (E_RNA) where: Base-Base interactions energy: -362.243 where: short stacking energy: -134.844 Base-Backbone interact. energy: 0.597 local terms energy: -122.270234 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -612.093966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.093966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.327893 (E_RNA) where: Base-Base interactions energy: -446.355 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.004 local terms energy: -165.969283 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.881 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: 334 Temperature: 0.950000 Total energy: -607.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542500 (E_RNA) where: Base-Base interactions energy: -443.894 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.000 local terms energy: -163.648691 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -606.249740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.589057 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.001 local terms energy: -160.251738 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -602.710569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.710569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.037687 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.738 local terms energy: -160.415068 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -560.531220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.531220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.349207 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -145.379 Base-Backbone interact. energy: 1.366 local terms energy: -161.219428 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -538.290686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.290686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.949569 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -138.546 Base-Backbone interact. energy: -0.390 local terms energy: -147.361438 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -38.760 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -541.552973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682454 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -151.184 Base-Backbone interact. energy: 2.739 local terms energy: -140.300659 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -538.647549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072019 (E_RNA) where: Base-Base interactions energy: -393.124 where: short stacking energy: -144.388 Base-Backbone interact. energy: -1.272 local terms energy: -144.676536 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -510.616656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.616656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548984 (E_RNA) where: Base-Base interactions energy: -374.707 where: short stacking energy: -134.867 Base-Backbone interact. energy: -0.156 local terms energy: -136.685482 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -484.876902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.876902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.881707 (E_RNA) where: Base-Base interactions energy: -361.508 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.894 local terms energy: -127.479834 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -38.709 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -616.724537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.724537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.101156 (E_RNA) where: Base-Base interactions energy: -454.636 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.167 local terms energy: -162.298512 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.769 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -617.155456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.155456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.290991 (E_RNA) where: Base-Base interactions energy: -454.074 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.003 local terms energy: -163.213843 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -52.021 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -607.553920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.553920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.834926 (E_RNA) where: Base-Base interactions energy: -448.258 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.412 local terms energy: -159.164271 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -605.834118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.834118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898085 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.006 local terms energy: -162.564986 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -542.077730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.432994 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -145.434 Base-Backbone interact. energy: -0.251 local terms energy: -143.104108 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -542.203461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.050344 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.376 local terms energy: -144.908798 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -530.707617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.707617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.999860 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.576 local terms energy: -127.875369 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -540.064136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.064136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.569799 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -149.799 Base-Backbone interact. energy: 1.003 local terms energy: -140.691005 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -524.350500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.188061 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.251 local terms energy: -127.177696 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -494.229130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.229130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.763459 (E_RNA) where: Base-Base interactions energy: -377.431 where: short stacking energy: -139.536 Base-Backbone interact. energy: 1.531 local terms energy: -122.862975 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 4.534 (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: 336 Temperature: 0.900000 Total energy: -615.215293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.215293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.678239 (E_RNA) where: Base-Base interactions energy: -455.244 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.001 local terms energy: -160.433220 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.172 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -608.692370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.692370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.910587 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.002 local terms energy: -167.501853 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -602.681762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.681762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823327 (E_RNA) where: Base-Base interactions energy: -444.822 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.000 local terms energy: -158.000562 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.289 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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -599.885619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.052732 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.608 local terms energy: -159.575989 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -552.079664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983681 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.540 local terms energy: -148.364920 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -40.956 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -537.938679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.938679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923126 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -140.828 Base-Backbone interact. energy: -1.094 local terms energy: -133.527617 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -36.125 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: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -528.385271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.385271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.062180 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.279 local terms energy: -145.189947 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -510.557697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.557697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.900829 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.164 local terms energy: -133.585664 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -519.502351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.502351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.047924 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -145.160 Base-Backbone interact. energy: 1.356 local terms energy: -134.812252 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -515.373362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.373362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.323505 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -144.958 Base-Backbone interact. energy: -1.405 local terms energy: -127.420921 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -620.344281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.344281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.859588 (E_RNA) where: Base-Base interactions energy: -454.109 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.023 local terms energy: -166.727123 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.551 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: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -605.682704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.748568 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.000 local terms energy: -163.650300 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -606.286674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.286674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416361 (E_RNA) where: Base-Base interactions energy: -453.694 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.002 local terms energy: -152.720366 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -595.071112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.288579 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.000 local terms energy: -152.758936 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.265 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -544.827154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.827154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.181283 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -141.085 Base-Backbone interact. energy: -0.832 local terms energy: -144.007904 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -534.529756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.529756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.976796 (E_RNA) where: Base-Base interactions energy: -395.920 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.201 local terms energy: -139.855772 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -537.544912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.389328 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.496 local terms energy: -136.448510 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -516.424671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.424671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.705366 (E_RNA) where: Base-Base interactions energy: -387.994 where: short stacking energy: -140.800 Base-Backbone interact. energy: 2.432 local terms energy: -132.885349 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -521.241394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.241394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.270009 (E_RNA) where: Base-Base interactions energy: -384.158 where: short stacking energy: -137.038 Base-Backbone interact. energy: 0.915 local terms energy: -141.026398 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.287 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: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -510.866772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.866772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.314546 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -139.670 Base-Backbone interact. energy: 1.438 local terms energy: -116.755093 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -35.703 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: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -615.888603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.888603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.015208 (E_RNA) where: Base-Base interactions energy: -450.437 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.003 local terms energy: -165.575225 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.151653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.151653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290920 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.281 local terms energy: -153.988239 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -606.652132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.652132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.793986 (E_RNA) where: Base-Base interactions energy: -437.751 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.044 local terms energy: -169.631140 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -602.495129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.495129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678891 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.574 local terms energy: -157.834804 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -48.421 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: 338 Temperature: 1.100000 Total energy: -554.058292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.058292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.259538 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.289 local terms energy: -150.684743 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -536.830081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.830081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.895376 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.717 local terms energy: -145.089432 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -526.765134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.765134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.915078 (E_RNA) where: Base-Base interactions energy: -381.027 where: short stacking energy: -137.304 Base-Backbone interact. energy: 1.775 local terms energy: -148.662869 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -39.048 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: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -518.759306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.759306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.775156 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -142.719 Base-Backbone interact. energy: -0.791 local terms energy: -125.632212 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -505.923525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.923525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.157797 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -140.566 Base-Backbone interact. energy: -1.157 local terms energy: -128.483224 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -36.500 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -515.022315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.022315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.085492 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -141.572 Base-Backbone interact. energy: -1.407 local terms energy: -122.354083 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -37.534 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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -617.040927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.040927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.184147 (E_RNA) where: Base-Base interactions energy: -458.197 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.075 local terms energy: -158.911480 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.640 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -609.519717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.519717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.905503 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.001 local terms energy: -164.752465 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -602.170233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.170233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.255104 (E_RNA) where: Base-Base interactions energy: -448.980 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.128 local terms energy: -156.476785 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -597.152554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.152554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.247502 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.001 local terms energy: -155.528731 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -544.274760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.274760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.591408 (E_RNA) where: Base-Base interactions energy: -409.258 where: short stacking energy: -141.555 Base-Backbone interact. energy: 0.411 local terms energy: -135.745077 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -545.597476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.597476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631692 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -144.972 Base-Backbone interact. energy: -0.453 local terms energy: -135.919605 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.655 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -506.981539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.981539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.322095 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -137.719 Base-Backbone interact. energy: -0.390 local terms energy: -131.166694 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -39.076 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -520.661746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.661746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.466757 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -147.455 Base-Backbone interact. energy: -1.366 local terms energy: -132.171167 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -515.517119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.517119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142676 (E_RNA) where: Base-Base interactions energy: -390.247 where: short stacking energy: -141.814 Base-Backbone interact. energy: -1.123 local terms energy: -125.772366 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -511.400036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.400036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.400979 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -133.799 Base-Backbone interact. energy: 2.161 local terms energy: -117.689831 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -611.412324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.412324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.647989 (E_RNA) where: Base-Base interactions energy: -450.254 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.042 local terms energy: -161.352779 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -615.479070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.479070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.641842 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.001 local terms energy: -169.611359 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -49.451 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: 340 Temperature: 1.000000 Total energy: -599.083142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.083142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485432 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.000 local terms energy: -162.840887 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.684 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: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -594.927819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182111 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.240 local terms energy: -157.642337 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -538.701734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.701734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.554217 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -144.018 Base-Backbone interact. energy: 0.084 local terms energy: -137.486356 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -37.440 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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -525.584219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.584219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.301393 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.562 local terms energy: -134.810573 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -533.867837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.867837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632797 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -148.147 Base-Backbone interact. energy: -1.123 local terms energy: -140.947871 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -509.296184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.296184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.925397 (E_RNA) where: Base-Base interactions energy: -378.336 where: short stacking energy: -135.714 Base-Backbone interact. energy: 0.007 local terms energy: -134.595770 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -511.156822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.156822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.963966 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -147.882 Base-Backbone interact. energy: 0.370 local terms energy: -121.313790 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 6.807 (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: 340 Temperature: 1.350000 Total energy: -493.233964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.233964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.231521 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -131.563 Base-Backbone interact. energy: 0.320 local terms energy: -130.110941 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -614.943510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.943510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.082233 (E_RNA) where: Base-Base interactions energy: -451.298 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.001 local terms energy: -163.783778 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -601.298189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.298189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.487068 (E_RNA) where: Base-Base interactions energy: -449.420 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.001 local terms energy: -152.066033 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -608.437586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.437586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.849385 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.041 local terms energy: -162.822891 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -596.744941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.744941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.135357 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.291 local terms energy: -162.118820 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -538.413891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.413891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.881440 (E_RNA) where: Base-Base interactions energy: -408.626 where: short stacking energy: -143.956 Base-Backbone interact. energy: 0.931 local terms energy: -131.186119 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -554.731186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.731186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604747 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -148.046 Base-Backbone interact. energy: 1.253 local terms energy: -149.417464 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -535.672591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.672591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.349673 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -139.367 Base-Backbone interact. energy: 1.816 local terms energy: -149.061931 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -513.046447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.046447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.665790 (E_RNA) where: Base-Base interactions energy: -390.412 where: short stacking energy: -146.719 Base-Backbone interact. energy: 1.779 local terms energy: -126.032216 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 1.619 (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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -501.973879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.973879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.412306 (E_RNA) where: Base-Base interactions energy: -379.892 where: short stacking energy: -135.273 Base-Backbone interact. energy: 1.289 local terms energy: -134.809433 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 11.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -524.117042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.117042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.142228 (E_RNA) where: Base-Base interactions energy: -390.073 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.557 local terms energy: -134.512397 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -602.844955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025177 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.000 local terms energy: -168.791565 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -612.538464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.538464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.776292 (E_RNA) where: Base-Base interactions energy: -447.949 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.002 local terms energy: -164.825356 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -609.570342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.696230 (E_RNA) where: Base-Base interactions energy: -446.352 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.005 local terms energy: -163.338650 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -602.472566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.472566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676937 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.000 local terms energy: -161.459151 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -549.370499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.370499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.690316 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -142.772 Base-Backbone interact. energy: -1.164 local terms energy: -140.463455 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -539.676049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.676049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.302674 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.646 local terms energy: -134.950674 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -529.630709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.630709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.269345 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -139.485 Base-Backbone interact. energy: -1.419 local terms energy: -132.863052 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -525.489466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.489466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.450126 (E_RNA) where: Base-Base interactions energy: -382.913 where: short stacking energy: -142.932 Base-Backbone interact. energy: -1.222 local terms energy: -142.315167 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -522.853828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.736898 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -146.273 Base-Backbone interact. energy: -1.636 local terms energy: -119.895171 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -499.073509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.073509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.023882 (E_RNA) where: Base-Base interactions energy: -381.845 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.186 local terms energy: -123.992488 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -609.981909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.981909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.041196 (E_RNA) where: Base-Base interactions energy: -451.003 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.043 local terms energy: -158.995376 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.849 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -614.654657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.654657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.992482 (E_RNA) where: Base-Base interactions energy: -449.870 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.041 local terms energy: -165.081739 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -602.703297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.703297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174691 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.001 local terms energy: -166.554018 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -597.434519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.778511 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.157 local terms energy: -153.147733 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -50.183 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: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -540.514353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.514353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.303627 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.159 local terms energy: -134.713469 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -536.908037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.908037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.698783 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.220 local terms energy: -138.918324 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -527.730308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.730308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.082738 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -143.484 Base-Backbone interact. energy: 1.933 local terms energy: -140.365267 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -514.388011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.388011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.774623 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -138.978 Base-Backbone interact. energy: -1.766 local terms energy: -134.425810 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 3.387 (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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -503.530885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.530885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.200042 (E_RNA) where: Base-Base interactions energy: -383.689 where: short stacking energy: -134.266 Base-Backbone interact. energy: 2.166 local terms energy: -122.943928 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -510.602186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.602186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.472935 (E_RNA) where: Base-Base interactions energy: -390.087 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.917 local terms energy: -120.468864 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -615.293937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.293937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.878637 (E_RNA) where: Base-Base interactions energy: -445.576 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.931 local terms energy: -169.371287 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.149105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.174453 (E_RNA) where: Base-Base interactions energy: -447.111 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.054 local terms energy: -158.009282 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -606.556130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.556130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964389 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.006 local terms energy: -162.632111 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.914 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -592.345041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.345041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645743 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.001 local terms energy: -160.996177 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -534.624377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.624377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.757927 (E_RNA) where: Base-Base interactions energy: -390.514 where: short stacking energy: -147.567 Base-Backbone interact. energy: -1.123 local terms energy: -146.120751 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -543.891238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.891238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729505 (E_RNA) where: Base-Base interactions energy: -407.142 where: short stacking energy: -150.448 Base-Backbone interact. energy: 0.434 local terms energy: -138.022118 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -537.076555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.076555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.574903 (E_RNA) where: Base-Base interactions energy: -398.306 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.806 local terms energy: -140.266093 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -523.509526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.509526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259945 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -144.253 Base-Backbone interact. energy: -2.249 local terms energy: -137.262961 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 1.750 (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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -526.572980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.572980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.564231 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.618 local terms energy: -130.630373 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -37.194 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -509.173769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.173769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.177213 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.960 local terms energy: -123.983439 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -621.693090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.693090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.977165 (E_RNA) where: Base-Base interactions energy: -456.675 where: short stacking energy: -173.199 Base-Backbone interact. energy: -0.217 local terms energy: -165.084483 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -611.956625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.051228 (E_RNA) where: Base-Base interactions energy: -448.223 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.001 local terms energy: -163.827507 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -50.780 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -600.658034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150045 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.006 local terms energy: -159.352451 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -590.312055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.312055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.563091 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.239 local terms energy: -154.301843 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -537.171496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.171496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.170319 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.809 local terms energy: -149.263791 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 1.999 (S_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: 345 Temperature: 1.150000 Total energy: -555.987645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.987645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.656419 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -146.120 Base-Backbone interact. energy: -1.240 local terms energy: -151.566686 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -534.250291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.250291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428490 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -138.882 Base-Backbone interact. energy: 2.555 local terms energy: -151.747384 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -534.318800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.318800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.063454 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.562 local terms energy: -133.182089 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -518.700546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.700546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.018759 (E_RNA) where: Base-Base interactions energy: -389.266 where: short stacking energy: -145.969 Base-Backbone interact. energy: 1.828 local terms energy: -133.580432 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -505.469521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.469521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.699035 (E_RNA) where: Base-Base interactions energy: -373.504 where: short stacking energy: -131.397 Base-Backbone interact. energy: -1.076 local terms energy: -134.119071 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -621.592405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.592405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.699813 (E_RNA) where: Base-Base interactions energy: -456.315 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.003 local terms energy: -165.382132 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.594 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -612.894481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.894481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.983183 (E_RNA) where: Base-Base interactions energy: -452.123 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.002 local terms energy: -160.857848 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.486 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -594.499024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.617678 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.164 local terms energy: -156.052869 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -590.713194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056215 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.004 local terms energy: -157.259847 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -548.258938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.258938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479155 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.845 local terms energy: -135.753502 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -538.911947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.911947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.194155 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.261 local terms energy: -136.130457 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -519.449394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.449394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536375 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -148.037 Base-Backbone interact. energy: 0.813 local terms energy: -136.825686 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -524.434324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.434324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.435807 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -140.651 Base-Backbone interact. energy: 0.019 local terms energy: -141.002701 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -39.771 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -516.307504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.307504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.866844 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -135.820 Base-Backbone interact. energy: 1.488 local terms energy: -120.036304 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -502.942193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.942193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.240448 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -137.818 Base-Backbone interact. energy: 6.659 local terms energy: -118.032123 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -10.315 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -37.683 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -628.029631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.029631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.088203 (E_RNA) where: Base-Base interactions energy: -456.234 where: short stacking energy: -175.362 Base-Backbone interact. energy: -0.000 local terms energy: -172.110239 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -607.094267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.094267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.314415 (E_RNA) where: Base-Base interactions energy: -449.511 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.186 local terms energy: -157.617495 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -604.106184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.235508 (E_RNA) where: Base-Base interactions energy: -448.001 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.238 local terms energy: -155.996369 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.148 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: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -594.817961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911310 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.001 local terms energy: -155.958159 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -549.078107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.244915 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -148.965 Base-Backbone interact. energy: 2.709 local terms energy: -145.164986 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -546.259667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.259667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.778042 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -145.929 Base-Backbone interact. energy: 0.048 local terms energy: -134.959730 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -526.164281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.164281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.028538 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -158.671 Base-Backbone interact. energy: 2.346 local terms energy: -125.754929 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 1.864 (S_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: 347 Temperature: 1.250000 Total energy: -514.234120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.234120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.621347 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.388 local terms energy: -128.697185 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -37.543 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -510.815248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.815248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.309974 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -139.990 Base-Backbone interact. energy: 1.431 local terms energy: -130.891953 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -523.855361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.855361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.654740 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.040 local terms energy: -123.659108 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -619.527836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.527836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.688341 (E_RNA) where: Base-Base interactions energy: -457.942 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.001 local terms energy: -162.098250 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -621.208016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.208016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.322857 (E_RNA) where: Base-Base interactions energy: -451.029 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.158 local terms energy: -170.135678 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -605.956859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.956859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071079 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.000 local terms energy: -168.074105 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -51.679 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -596.782213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.782213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.909351 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.198 local terms energy: -158.753785 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.051 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -554.667819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.201640 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.196 local terms energy: -133.006041 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.534 (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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -539.713185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.713185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.924308 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -154.598 Base-Backbone interact. energy: -1.940 local terms energy: -138.505151 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -521.124456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.124456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.222553 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.901 local terms energy: -120.358603 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -39.424 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -531.475383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.475383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.748151 (E_RNA) where: Base-Base interactions energy: -395.501 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.155 local terms energy: -137.092939 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -507.006820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.006820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.378602 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -137.038 Base-Backbone interact. energy: 5.054 local terms energy: -126.123496 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -504.142934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.142934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.726145 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.549 local terms energy: -122.405187 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -622.442772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.442772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.731477 (E_RNA) where: Base-Base interactions energy: -458.614 where: short stacking energy: -179.866 Base-Backbone interact. energy: -0.000 local terms energy: -164.116597 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -48.047 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: 349 Temperature: 0.950000 Total energy: -608.377086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.377086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.493916 (E_RNA) where: Base-Base interactions energy: -447.644 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.000 local terms energy: -160.849016 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -48.901 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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -611.906532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.906532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.092687 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.044 local terms energy: -161.160177 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -603.236911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563438 (E_RNA) where: Base-Base interactions energy: -447.184 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.616 local terms energy: -155.763963 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -557.814515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.814515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332765 (E_RNA) where: Base-Base interactions energy: -408.395 where: short stacking energy: -143.525 Base-Backbone interact. energy: 0.569 local terms energy: -150.507056 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -544.512533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.512533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.247860 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.216 local terms energy: -132.187003 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.735 (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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -500.712720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.712720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.591864 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.683 local terms energy: -130.830823 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -503.725540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.725540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.787478 (E_RNA) where: Base-Base interactions energy: -376.286 where: short stacking energy: -136.547 Base-Backbone interact. energy: 1.785 local terms energy: -130.286484 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -499.198685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.198685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.051029 (E_RNA) where: Base-Base interactions energy: -373.763 where: short stacking energy: -136.317 Base-Backbone interact. energy: 0.557 local terms energy: -129.844472 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -40.776 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -501.519577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.519577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.306705 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -144.950 Base-Backbone interact. energy: 2.536 local terms energy: -118.039035 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -618.980740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.980740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.250107 (E_RNA) where: Base-Base interactions energy: -451.480 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.001 local terms energy: -167.768778 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.716 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: 350 Temperature: 0.950000 Total energy: -615.668906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.668906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.829107 (E_RNA) where: Base-Base interactions energy: -460.678 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.042 local terms energy: -155.109466 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -601.586387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.032211 (E_RNA) where: Base-Base interactions energy: -438.696 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.280 local terms energy: -163.056121 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -597.688536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.688536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.934207 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.130 local terms energy: -166.165948 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -552.269435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.269435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.995836 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -149.489 Base-Backbone interact. energy: 1.929 local terms energy: -145.516834 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -548.415783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.415783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.610357 (E_RNA) where: Base-Base interactions energy: -410.994 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.512 local terms energy: -137.104433 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -42.072 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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -522.723579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.125845 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.418 local terms energy: -131.861557 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -33.551 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -511.850894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.850894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.572780 (E_RNA) where: Base-Base interactions energy: -384.053 where: short stacking energy: -136.657 Base-Backbone interact. energy: 0.813 local terms energy: -131.331870 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -544.452591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.921776 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.350 local terms energy: -134.546591 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -498.819817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.819817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.312647 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -139.954 Base-Backbone interact. energy: 0.435 local terms energy: -123.683661 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -617.763832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.763832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.059416 (E_RNA) where: Base-Base interactions energy: -459.465 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.124 local terms energy: -158.470275 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -47.091 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -608.199549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.199549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450984 (E_RNA) where: Base-Base interactions energy: -448.011 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.001 local terms energy: -160.439245 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.943 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -605.687514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.687514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.149617 (E_RNA) where: Base-Base interactions energy: -452.379 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.000 local terms energy: -153.770096 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.479 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -598.330195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552423 (E_RNA) where: Base-Base interactions energy: -443.752 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.854 local terms energy: -153.945777 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.319 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -557.299837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.299837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.317802 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -139.318 Base-Backbone interact. energy: 2.082 local terms energy: -149.768317 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -42.531 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -558.300833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939904 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -154.124 Base-Backbone interact. energy: 0.872 local terms energy: -138.844485 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -529.137748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.137748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.762865 (E_RNA) where: Base-Base interactions energy: -400.636 where: short stacking energy: -143.163 Base-Backbone interact. energy: -0.540 local terms energy: -130.586750 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -35.517 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: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -536.144514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.144514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.764497 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -147.350 Base-Backbone interact. energy: 0.776 local terms energy: -137.885199 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -41.082 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: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -503.027075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.027075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.274486 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.463 local terms energy: -123.093986 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 4.247 (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: 351 Temperature: 1.350000 Total energy: -504.953934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.953934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.463336 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -141.115 Base-Backbone interact. energy: 1.100 local terms energy: -122.527623 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -615.640927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.640927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.680204 (E_RNA) where: Base-Base interactions energy: -451.457 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.001 local terms energy: -164.221716 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -617.089580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.089580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.217664 (E_RNA) where: Base-Base interactions energy: -451.357 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.001 local terms energy: -165.859889 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.222 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -602.690556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.873633 (E_RNA) where: Base-Base interactions energy: -444.167 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.000 local terms energy: -158.706403 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.493 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -607.494389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.494389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.548731 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.001 local terms energy: -167.078216 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -566.972559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.972559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.475625 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -149.595 Base-Backbone interact. energy: 3.149 local terms energy: -153.269481 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -40.604 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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -563.294465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640968 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -153.879 Base-Backbone interact. energy: 1.405 local terms energy: -147.620569 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -552.844045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.793544 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -151.322 Base-Backbone interact. energy: 2.843 local terms energy: -137.811493 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -518.607280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.607280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.119161 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -133.572 Base-Backbone interact. energy: -0.281 local terms energy: -141.097035 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 2.512 (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: 352 Temperature: 1.300000 Total energy: -498.273015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.273015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.450303 (E_RNA) where: Base-Base interactions energy: -370.235 where: short stacking energy: -135.675 Base-Backbone interact. energy: 0.618 local terms energy: -131.833681 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 3.177 (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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -500.648839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.348466 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.790 local terms energy: -123.087640 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -613.390732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.390732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.547368 (E_RNA) where: Base-Base interactions energy: -449.922 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.124 local terms energy: -163.501655 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.915 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -602.984933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.984933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219486 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.002 local terms energy: -158.117911 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -609.209410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.209410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.411197 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.000 local terms energy: -162.726628 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.436 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: 353 Temperature: 1.050000 Total energy: -602.822185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.822185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.170237 (E_RNA) where: Base-Base interactions energy: -456.760 where: short stacking energy: -175.691 Base-Backbone interact. energy: -0.000 local terms energy: -146.409526 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -551.652937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.652937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060499 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -150.926 Base-Backbone interact. energy: 2.238 local terms energy: -144.464597 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -542.726850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.726850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936442 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.939 local terms energy: -138.792191 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -541.300815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.300815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.854907 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -146.574 Base-Backbone interact. energy: 1.394 local terms energy: -142.133084 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -520.878236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.878236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.750949 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.089 local terms energy: -129.052631 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -38.413 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: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -508.397387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.397387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.365079 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -133.156 Base-Backbone interact. energy: -1.059 local terms energy: -134.668508 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -488.873052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.873052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.958863 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -138.441 Base-Backbone interact. energy: 1.073 local terms energy: -127.836385 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.724 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: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -610.279747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.279747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345901 (E_RNA) where: Base-Base interactions energy: -452.157 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.334 local terms energy: -157.855129 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -610.230625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.230625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452210 (E_RNA) where: Base-Base interactions energy: -446.154 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.002 local terms energy: -164.295834 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -608.628808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.628808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.827644 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.000 local terms energy: -167.855072 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.707 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: 354 Temperature: 1.050000 Total energy: -596.347130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609990 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.001 local terms energy: -160.281737 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -562.634160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.634160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630631 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.231 local terms energy: -146.661957 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -547.984734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.984734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627944 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.774 local terms energy: -138.951113 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -39.175 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: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -528.312914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.312914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.465446 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -143.824 Base-Backbone interact. energy: 0.400 local terms energy: -124.265925 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -36.095 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -533.075602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.075602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.545097 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -147.903 Base-Backbone interact. energy: 0.559 local terms energy: -131.957508 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -38.208 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: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -509.667692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.667692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.021425 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.440 local terms energy: -138.081578 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -36.140 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: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -525.287609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.159224 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -135.731 Base-Backbone interact. energy: -0.627 local terms energy: -139.968460 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -614.788672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.788672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.903506 (E_RNA) where: Base-Base interactions energy: -449.976 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.006 local terms energy: -164.921715 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.927 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -613.533528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.533528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.858563 (E_RNA) where: Base-Base interactions energy: -447.191 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.001 local terms energy: -166.665815 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -606.668246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.668246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.742130 (E_RNA) where: Base-Base interactions energy: -456.898 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.008 local terms energy: -149.836424 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -589.747863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.747863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047517 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.000 local terms energy: -156.046667 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -549.656898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.656898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.099132 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -145.941 Base-Backbone interact. energy: 0.440 local terms energy: -143.401178 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -529.999977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.999977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.806170 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.532 local terms energy: -131.198098 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -549.781121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.781121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365163 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.915 local terms energy: -142.929202 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -529.920729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.920729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.871219 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.058 local terms energy: -136.184253 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -521.096532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.096532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.016373 (E_RNA) where: Base-Base interactions energy: -395.869 where: short stacking energy: -146.893 Base-Backbone interact. energy: 1.666 local terms energy: -127.812716 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -37.142 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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -516.677945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.677945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.357314 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -145.976 Base-Backbone interact. energy: 5.062 local terms energy: -127.883240 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -612.866555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.866555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.080737 (E_RNA) where: Base-Base interactions energy: -450.649 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.010 local terms energy: -162.422674 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.084 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: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -601.349095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897828 (E_RNA) where: Base-Base interactions energy: -453.389 where: short stacking energy: -175.716 Base-Backbone interact. energy: -0.006 local terms energy: -148.502998 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -605.918090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.918090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.002607 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.518 local terms energy: -163.673153 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.320 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: 356 Temperature: 1.050000 Total energy: -601.038111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.038111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.265999 (E_RNA) where: Base-Base interactions energy: -451.260 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.000 local terms energy: -150.005422 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -562.371006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.669987 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.833 local terms energy: -140.028417 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -535.471762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.471762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662139 (E_RNA) where: Base-Base interactions energy: -399.327 where: short stacking energy: -141.678 Base-Backbone interact. energy: 1.198 local terms energy: -138.532731 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -543.480892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.480892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116666 (E_RNA) where: Base-Base interactions energy: -406.212 where: short stacking energy: -145.305 Base-Backbone interact. energy: -1.235 local terms energy: -136.669427 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -524.621056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.621056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.997200 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.399 local terms energy: -137.625317 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -514.056012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.056012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.357088 (E_RNA) where: Base-Base interactions energy: -380.684 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.197 local terms energy: -136.476228 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -35.285 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -515.636230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.636230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.143912 (E_RNA) where: Base-Base interactions energy: -386.760 where: short stacking energy: -142.517 Base-Backbone interact. energy: 2.123 local terms energy: -134.506329 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -623.419066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.419066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.546312 (E_RNA) where: Base-Base interactions energy: -453.948 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.001 local terms energy: -169.597530 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -604.215585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.215585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.416778 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.126 local terms energy: -158.131650 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -600.776209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.050272 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -158.959935 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -602.660546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.660546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.033976 (E_RNA) where: Base-Base interactions energy: -441.069 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.123 local terms energy: -161.841976 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.569 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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -552.206085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.206085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.565453 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.658 local terms energy: -151.377671 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -529.514553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.514553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.508316 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -141.061 Base-Backbone interact. energy: 0.404 local terms energy: -134.184993 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -536.003794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.003794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665149 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.595 local terms energy: -132.167151 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -39.918 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: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -513.302771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.302771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.693693 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.729 local terms energy: -129.110512 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -509.770576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.770576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380676 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -132.536 Base-Backbone interact. energy: 0.842 local terms energy: -129.494495 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -508.367791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.367791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.012332 (E_RNA) where: Base-Base interactions energy: -378.598 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.456 local terms energy: -132.958080 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -615.036140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.036140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.400446 (E_RNA) where: Base-Base interactions energy: -453.750 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.001 local terms energy: -161.649889 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -613.881242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.881242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.260431 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.004 local terms energy: -168.400599 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -611.498044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.498044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643864 (E_RNA) where: Base-Base interactions energy: -445.396 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.042 local terms energy: -166.206332 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -594.758415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.758415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.808024 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.001 local terms energy: -153.754233 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -548.154552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.154552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.241650 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -159.318 Base-Backbone interact. energy: 1.239 local terms energy: -141.568853 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 3.087 (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: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -541.749266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.749266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.896388 (E_RNA) where: Base-Base interactions energy: -403.186 where: short stacking energy: -147.286 Base-Backbone interact. energy: 1.140 local terms energy: -140.851167 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -38.919 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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -536.723269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.723269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.655421 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.100 local terms energy: -135.670610 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 2.932 (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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -522.173694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.173694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.608876 (E_RNA) where: Base-Base interactions energy: -390.395 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.422 local terms energy: -132.792372 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -522.252752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.252752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.284856 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.361 local terms energy: -135.186863 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -512.495982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542053 (E_RNA) where: Base-Base interactions energy: -385.893 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.575 local terms energy: -129.074260 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 3.046 (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: 359 Temperature: 0.900000 Total energy: -619.778804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.778804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.831963 (E_RNA) where: Base-Base interactions energy: -454.049 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.002 local terms energy: -165.780711 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -50.760 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -609.950096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.950096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.956241 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.173 local terms energy: -167.535983 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -606.833626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099435 (E_RNA) where: Base-Base interactions energy: -451.381 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.280 local terms energy: -155.438581 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -563.936796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354792 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -158.688 Base-Backbone interact. energy: -1.029 local terms energy: -150.761844 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -586.137939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.777885 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.001 local terms energy: -155.862549 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.549 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: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -545.405153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.405153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.033675 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -141.673 Base-Backbone interact. energy: 0.771 local terms energy: -152.690048 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -526.768914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.768914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.952161 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.521 local terms energy: -130.660642 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -37.363 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: 359 Temperature: 1.250000 Total energy: -532.280750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846662 (E_RNA) where: Base-Base interactions energy: -391.409 where: short stacking energy: -144.441 Base-Backbone interact. energy: 6.226 local terms energy: -148.664003 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -528.788064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.788064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.791293 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.130 local terms energy: -142.710607 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -44.105 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: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -519.846037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.846037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.756575 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -148.163 Base-Backbone interact. energy: 0.909 local terms energy: -121.753950 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -611.184100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.184100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.377769 (E_RNA) where: Base-Base interactions energy: -454.864 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.000 local terms energy: -156.513166 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -599.917099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.917099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.145029 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.170 local terms energy: -159.580548 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.730 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -606.069064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.272786 (E_RNA) where: Base-Base interactions energy: -447.909 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.005 local terms energy: -158.358629 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -51.042 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -570.839837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.839837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893827 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.535 local terms energy: -153.626500 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -585.528550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.528550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733757 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.002 local terms energy: -145.423455 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -540.308548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.308548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.742787 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -147.184 Base-Backbone interact. energy: 2.213 local terms energy: -133.730817 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -40.094 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -522.481650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.481650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.153906 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.629 local terms energy: -139.061729 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -530.795926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.795926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.523135 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -144.380 Base-Backbone interact. energy: -0.633 local terms energy: -142.891745 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -535.767141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594690 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -147.356 Base-Backbone interact. energy: -1.205 local terms energy: -139.853969 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -518.513749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.513749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.273100 (E_RNA) where: Base-Base interactions energy: -392.914 where: short stacking energy: -142.822 Base-Backbone interact. energy: 0.230 local terms energy: -126.589301 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -616.063137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.063137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.187656 (E_RNA) where: Base-Base interactions energy: -456.205 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.628 local terms energy: -159.354276 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.383 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -615.028538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.028538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.126460 (E_RNA) where: Base-Base interactions energy: -458.046 where: short stacking energy: -174.664 Base-Backbone interact. energy: -0.002 local terms energy: -157.078251 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -612.011572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.011572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.181238 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.167 local terms energy: -163.354608 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -591.282440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.282440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.484710 (E_RNA) where: Base-Base interactions energy: -443.802 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.005 local terms energy: -147.678178 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -562.447554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.447554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997091 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.518 local terms energy: -143.258331 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -536.653075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.653075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.284998 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -142.687 Base-Backbone interact. energy: 4.071 local terms energy: -141.516544 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -528.339903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.525272 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -140.050 Base-Backbone interact. energy: 1.572 local terms energy: -133.134289 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -39.418 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: 361 Temperature: 1.250000 Total energy: -531.874433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.874433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.801646 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -145.686 Base-Backbone interact. energy: 0.749 local terms energy: -136.141370 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -41.814 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -515.224001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.224001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.623142 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -139.911 Base-Backbone interact. energy: 2.021 local terms energy: -127.895617 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -37.408 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -503.433159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.433159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.521741 (E_RNA) where: Base-Base interactions energy: -374.432 where: short stacking energy: -133.148 Base-Backbone interact. energy: 0.927 local terms energy: -133.017020 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -621.585083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.585083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.730679 (E_RNA) where: Base-Base interactions energy: -461.872 where: short stacking energy: -178.008 Base-Backbone interact. energy: -0.002 local terms energy: -159.856614 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -52.236 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -613.727409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.727409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.306167 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -175.148 Base-Backbone interact. energy: -0.045 local terms energy: -170.319018 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.939 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -609.348942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.348942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.538058 (E_RNA) where: Base-Base interactions energy: -446.969 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.002 local terms energy: -162.603209 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -593.629609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.629609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.814298 (E_RNA) where: Base-Base interactions energy: -443.703 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.128 local terms energy: -149.983008 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -559.700368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.839325 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -155.131 Base-Backbone interact. energy: 0.152 local terms energy: -144.453460 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -39.966 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: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -540.446433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.446433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.549895 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -154.047 Base-Backbone interact. energy: -1.215 local terms energy: -136.325517 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -527.199967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.199967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.294995 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -143.165 Base-Backbone interact. energy: 0.367 local terms energy: -134.136525 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -527.229482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.229482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.562846 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -146.725 Base-Backbone interact. energy: 0.351 local terms energy: -136.836680 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -516.663127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.663127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.594850 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -144.208 Base-Backbone interact. energy: 1.504 local terms energy: -126.997908 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -510.192283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.192283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.067694 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -140.314 Base-Backbone interact. energy: 0.497 local terms energy: -128.820849 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -619.637709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.637709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.965657 (E_RNA) where: Base-Base interactions energy: -451.481 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.000 local terms energy: -168.484872 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -616.492540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.492540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.684053 (E_RNA) where: Base-Base interactions energy: -449.781 where: short stacking energy: -173.100 Base-Backbone interact. energy: 0.189 local terms energy: -167.131689 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -600.917171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.917171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322044 (E_RNA) where: Base-Base interactions energy: -438.352 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.046 local terms energy: -162.924177 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.828 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -576.911635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458295 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.169 local terms energy: -150.709904 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -41.276 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -577.647583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893459 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.043 local terms energy: -146.119226 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.369 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: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -537.905502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.905502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.377131 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.959 local terms energy: -135.507962 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -538.128344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.128344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.853665 (E_RNA) where: Base-Base interactions energy: -396.997 where: short stacking energy: -143.288 Base-Backbone interact. energy: -1.082 local terms energy: -140.774761 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -541.455845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.455845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924868 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -140.945 Base-Backbone interact. energy: 1.265 local terms energy: -146.376423 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -42.631 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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -491.956205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.956205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.866228 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -130.488 Base-Backbone interact. energy: 1.464 local terms energy: -121.303848 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -34.276 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -516.797423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.797423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.675824 (E_RNA) where: Base-Base interactions energy: -387.065 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.854 local terms energy: -129.756494 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -620.839608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.839608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.041576 (E_RNA) where: Base-Base interactions energy: -457.341 where: short stacking energy: -176.862 Base-Backbone interact. energy: -0.197 local terms energy: -163.503171 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -52.305 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -606.427929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.427929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848184 (E_RNA) where: Base-Base interactions energy: -445.622 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.009 local terms energy: -161.216990 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.377 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -588.356051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815366 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -161.461 Base-Backbone interact. energy: -1.446 local terms energy: -155.382508 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -600.782994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032062 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.002 local terms energy: -162.931665 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -587.460458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.460458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698529 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.001 local terms energy: -155.100131 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -48.318 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -536.721762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.721762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.100200 (E_RNA) where: Base-Base interactions energy: -407.342 where: short stacking energy: -148.649 Base-Backbone interact. energy: 2.800 local terms energy: -139.159291 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -530.944199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.944199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.528159 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -146.570 Base-Backbone interact. energy: -1.202 local terms energy: -139.854426 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -515.027191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.027191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.848314 (E_RNA) where: Base-Base interactions energy: -385.502 where: short stacking energy: -139.019 Base-Backbone interact. energy: -1.442 local terms energy: -129.904734 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -526.021832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.021832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.715391 (E_RNA) where: Base-Base interactions energy: -386.520 where: short stacking energy: -137.331 Base-Backbone interact. energy: -1.091 local terms energy: -139.105151 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -474.138962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.138962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.086531 (E_RNA) where: Base-Base interactions energy: -354.438 where: short stacking energy: -126.412 Base-Backbone interact. energy: 2.173 local terms energy: -131.821894 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -617.258334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.258334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.527112 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.001 local terms energy: -170.847266 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -615.037260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.336760 (E_RNA) where: Base-Base interactions energy: -453.585 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.000 local terms energy: -162.080477 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -594.502418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701993 (E_RNA) where: Base-Base interactions energy: -446.534 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.766 local terms energy: -147.401916 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -40.672 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -600.211173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.645364 (E_RNA) where: Base-Base interactions energy: -442.134 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.165 local terms energy: -158.345938 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -583.286979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047523 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.003 local terms energy: -150.866770 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -47.921 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: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -541.363071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.363071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.644255 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.455 local terms energy: -136.054134 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -41.384 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -522.510501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.510501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216391 (E_RNA) where: Base-Base interactions energy: -393.284 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.673 local terms energy: -132.259249 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -529.241163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.241163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.925599 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.471 local terms energy: -132.054476 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -508.057694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.057694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.053760 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -143.995 Base-Backbone interact. energy: 4.203 local terms energy: -123.922651 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -499.510128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.510128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.337230 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -136.465 Base-Backbone interact. energy: 0.738 local terms energy: -128.463235 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -625.141939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.141939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.198078 (E_RNA) where: Base-Base interactions energy: -452.911 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.000 local terms energy: -172.286646 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -52.459 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -608.933594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.933594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.322380 (E_RNA) where: Base-Base interactions energy: -444.997 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.003 local terms energy: -164.476239 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -615.289109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.289109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.512538 (E_RNA) where: Base-Base interactions energy: -452.492 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.003 local terms energy: -163.411439 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -579.504173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.504173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036582 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -160.220 Base-Backbone interact. energy: -1.367 local terms energy: -146.009947 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -595.085060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.703701 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.003 local terms energy: -154.453494 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.884 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -554.483591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.483591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.784723 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -144.998 Base-Backbone interact. energy: 0.182 local terms energy: -151.237847 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -525.536535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.384416 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -148.480 Base-Backbone interact. energy: 0.680 local terms energy: -130.318392 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 2.848 (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: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -506.972680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.972680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.466329 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -135.065 Base-Backbone interact. energy: -0.056 local terms energy: -129.277614 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -39.222 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: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -510.249337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.249337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.539093 (E_RNA) where: Base-Base interactions energy: -392.413 where: short stacking energy: -139.001 Base-Backbone interact. energy: 0.518 local terms energy: -123.643634 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 5.290 (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: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -490.142689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.142689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174090 (E_RNA) where: Base-Base interactions energy: -364.265 where: short stacking energy: -128.604 Base-Backbone interact. energy: 0.022 local terms energy: -130.931051 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -617.117590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.117590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.516164 (E_RNA) where: Base-Base interactions energy: -451.536 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.000 local terms energy: -165.979689 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -615.900043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.900043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.288584 (E_RNA) where: Base-Base interactions energy: -446.927 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.000 local terms energy: -169.361496 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -603.720086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.720086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.087110 (E_RNA) where: Base-Base interactions energy: -443.608 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.001 local terms energy: -160.478021 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -600.413563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.883487 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.006 local terms energy: -159.409993 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -560.250499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.250499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.764014 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.637 local terms energy: -148.603371 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -41.357 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: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -541.485212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.485212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.206108 (E_RNA) where: Base-Base interactions energy: -409.831 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.077 local terms energy: -132.298820 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -38.624 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: 367 Temperature: 1.200000 Total energy: -535.333337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.333337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.823306 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -140.758 Base-Backbone interact. energy: -0.018 local terms energy: -148.974364 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -497.115218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.115218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.223521 (E_RNA) where: Base-Base interactions energy: -356.315 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.437 local terms energy: -141.471051 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -514.473942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.473942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.822214 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.016 local terms energy: -132.306146 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -529.427101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.427101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.011633 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -145.274 Base-Backbone interact. energy: 0.879 local terms energy: -135.850243 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -629.439581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.439581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.494974 (E_RNA) where: Base-Base interactions energy: -462.180 where: short stacking energy: -178.166 Base-Backbone interact. energy: -0.001 local terms energy: -167.314193 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.431 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -611.433948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.433948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.677420 (E_RNA) where: Base-Base interactions energy: -449.054 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.000 local terms energy: -162.622918 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -50.323 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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -603.102164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.102164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.314503 (E_RNA) where: Base-Base interactions energy: -446.560 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.000 local terms energy: -156.754417 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -588.135934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.609549 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.001 local terms energy: -155.794863 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -564.153286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.153286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933048 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.810 local terms energy: -151.253852 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -41.101 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -542.187017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.916091 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.505 local terms energy: -152.936773 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -38.555 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: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -514.740445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.740445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270210 (E_RNA) where: Base-Base interactions energy: -386.036 where: short stacking energy: -140.463 Base-Backbone interact. energy: 0.605 local terms energy: -131.839917 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -524.922338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.922338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.478096 (E_RNA) where: Base-Base interactions energy: -397.690 where: short stacking energy: -141.452 Base-Backbone interact. energy: 0.367 local terms energy: -129.155070 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -527.243884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.243884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.985745 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -141.852 Base-Backbone interact. energy: -1.382 local terms energy: -139.930654 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -488.461559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.461559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.891935 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -130.752 Base-Backbone interact. energy: -1.088 local terms energy: -125.011528 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -611.023621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.023621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.178366 (E_RNA) where: Base-Base interactions energy: -446.323 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.172 local terms energy: -165.396677 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -612.091592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.091592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.469452 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.000 local terms energy: -163.627014 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.394 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: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -605.165081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.165081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535134 (E_RNA) where: Base-Base interactions energy: -448.365 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.003 local terms energy: -157.166365 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -556.698440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.698440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988389 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -149.856 Base-Backbone interact. energy: 2.778 local terms energy: -140.676573 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -592.144992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.144992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271586 (E_RNA) where: Base-Base interactions energy: -448.894 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.122 local terms energy: -143.255403 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -536.220168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.834791 (E_RNA) where: Base-Base interactions energy: -407.538 where: short stacking energy: -148.378 Base-Backbone interact. energy: 3.010 local terms energy: -135.306302 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -526.401883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.401883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.150792 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -143.800 Base-Backbone interact. energy: -1.634 local terms energy: -125.439710 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.725 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: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -535.778148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.778148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837009 (E_RNA) where: Base-Base interactions energy: -399.750 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.334 local terms energy: -137.753059 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -38.562 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -503.298399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.298399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.406876 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -144.837 Base-Backbone interact. energy: 1.824 local terms energy: -126.056743 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -494.024924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.024924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.499087 (E_RNA) where: Base-Base interactions energy: -370.769 where: short stacking energy: -134.959 Base-Backbone interact. energy: -0.972 local terms energy: -127.758415 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -624.500278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.500278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.654259 (E_RNA) where: Base-Base interactions energy: -449.041 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.000 local terms energy: -175.612699 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -600.261436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.261436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.494381 (E_RNA) where: Base-Base interactions energy: -443.440 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.004 local terms energy: -157.540540 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -600.126881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.296685 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.002 local terms energy: -164.319583 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -577.282518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.282518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.666676 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -158.297 Base-Backbone interact. energy: -1.058 local terms energy: -155.963052 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -42.042 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -549.296205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.296205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640709 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -144.496 Base-Backbone interact. energy: 1.764 local terms energy: -143.191422 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 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: -593.749877 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.165 local terms energy: -162.937709 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -545.543854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.543854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.664257 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -150.152 Base-Backbone interact. energy: 0.011 local terms energy: -137.681226 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -37.970 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: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -529.247871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.247871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.161061 (E_RNA) where: Base-Base interactions energy: -399.661 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.815 local terms energy: -130.685804 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -42.891 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: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -496.910673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.910673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.345768 (E_RNA) where: Base-Base interactions energy: -381.145 where: short stacking energy: -140.700 Base-Backbone interact. energy: -0.180 local terms energy: -117.021070 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -499.728687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.728687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338915 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -145.102 Base-Backbone interact. energy: 1.360 local terms energy: -109.895419 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -623.546351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.546351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.876524 (E_RNA) where: Base-Base interactions energy: -449.376 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.001 local terms energy: -174.498836 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -47.911 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: 371 Temperature: 0.950000 Total energy: -608.710177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785264 (E_RNA) where: Base-Base interactions energy: -451.664 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.041 local terms energy: -158.086239 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -603.928965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.928965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.175109 (E_RNA) where: Base-Base interactions energy: -446.927 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.001 local terms energy: -157.247069 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -567.341854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.341854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723249 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -150.166 Base-Backbone interact. energy: -1.108 local terms energy: -144.663749 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -546.738897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.738897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.940499 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -144.928 Base-Backbone interact. energy: -0.455 local terms energy: -139.393533 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -581.597715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847776 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.239 local terms energy: -147.142977 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.224 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: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -539.427164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.427164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.957080 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -145.694 Base-Backbone interact. energy: 0.922 local terms energy: -139.529590 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -527.533099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.533099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.162886 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -140.878 Base-Backbone interact. energy: 1.727 local terms energy: -123.287124 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -513.710865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.710865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.396650 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -131.114 Base-Backbone interact. energy: 2.134 local terms energy: -124.420904 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -511.600132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.600132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.343300 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -141.246 Base-Backbone interact. energy: -1.983 local terms energy: -127.545865 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -613.753159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.753159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.106442 (E_RNA) where: Base-Base interactions energy: -447.827 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.001 local terms energy: -166.278817 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -613.962105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.962105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.265285 (E_RNA) where: Base-Base interactions energy: -453.162 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.761 local terms energy: -160.687761 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -601.993660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.993660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.328865 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.000 local terms energy: -160.057378 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -568.065624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.065624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.860574 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -155.428 Base-Backbone interact. energy: -1.281 local terms energy: -151.451020 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -43.001 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: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -596.003709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341494 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.002 local terms energy: -158.313586 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -528.048320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.048320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.027105 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -140.096 Base-Backbone interact. energy: -0.211 local terms energy: -142.383248 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 1.979 (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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -544.566733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.566733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541063 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.373 local terms energy: -137.232800 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -525.128922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.128922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.397281 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.194 local terms energy: -132.761298 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -506.351102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.351102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.337716 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.335 local terms energy: -121.573901 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 5.987 (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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -520.041701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.041701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.291438 (E_RNA) where: Base-Base interactions energy: -386.827 where: short stacking energy: -139.953 Base-Backbone interact. energy: 1.063 local terms energy: -135.527254 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -38.501 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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -624.753052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.753052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.036892 (E_RNA) where: Base-Base interactions energy: -459.034 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.122 local terms energy: -165.880811 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -619.700878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.700878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.011399 (E_RNA) where: Base-Base interactions energy: -451.290 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.001 local terms energy: -168.719889 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.878 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -593.094762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.367451 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.105 local terms energy: -160.302115 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -51.449 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: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -599.859386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.859386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268891 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.001 local terms energy: -160.026326 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.380 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: 373 Temperature: 1.100000 Total energy: -569.063504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612167 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -156.209 Base-Backbone interact. energy: 0.516 local terms energy: -152.504232 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -39.416 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -536.922417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.922417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991918 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.512 local terms energy: -139.338772 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 3.070 (S_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: 373 Temperature: 1.200000 Total energy: -515.222903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.222903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.694030 (E_RNA) where: Base-Base interactions energy: -382.813 where: short stacking energy: -143.269 Base-Backbone interact. energy: 1.240 local terms energy: -135.120858 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -510.968941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.968941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.956091 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.748 local terms energy: -125.543920 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -524.309696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.309696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.251612 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -150.162 Base-Backbone interact. energy: 0.188 local terms energy: -127.057572 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -499.423558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.423558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.590116 (E_RNA) where: Base-Base interactions energy: -377.548 where: short stacking energy: -132.856 Base-Backbone interact. energy: 1.636 local terms energy: -124.677685 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -619.633252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.633252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.955036 (E_RNA) where: Base-Base interactions energy: -450.008 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.000 local terms energy: -169.947254 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.634 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -611.620450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.620450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.808847 (E_RNA) where: Base-Base interactions energy: -454.098 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.000 local terms energy: -157.710687 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -614.611023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.611023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.826990 (E_RNA) where: Base-Base interactions energy: -451.382 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.240 local terms energy: -163.204974 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -599.428122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.428122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.545387 (E_RNA) where: Base-Base interactions energy: -441.296 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.003 local terms energy: -158.246493 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -572.116378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647479 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -162.047 Base-Backbone interact. energy: -1.033 local terms energy: -139.359788 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -549.582021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.731517 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -154.165 Base-Backbone interact. energy: 1.920 local terms energy: -134.257349 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -514.195585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.195585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.853608 (E_RNA) where: Base-Base interactions energy: -379.999 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.238 local terms energy: -135.616017 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -35.670 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: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -509.233813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.233813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.066259 (E_RNA) where: Base-Base interactions energy: -385.844 where: short stacking energy: -140.236 Base-Backbone interact. energy: 0.654 local terms energy: -124.876294 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -35.868 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -521.176365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.176365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.931658 (E_RNA) where: Base-Base interactions energy: -380.765 where: short stacking energy: -138.367 Base-Backbone interact. energy: 1.061 local terms energy: -144.227931 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -509.946600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.946600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744832 (E_RNA) where: Base-Base interactions energy: -376.316 where: short stacking energy: -143.435 Base-Backbone interact. energy: -1.158 local terms energy: -134.271449 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -619.399920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.399920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.534353 (E_RNA) where: Base-Base interactions energy: -456.115 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.041 local terms energy: -163.378162 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -49.457 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -609.269912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.583384 (E_RNA) where: Base-Base interactions energy: -445.944 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.000 local terms energy: -163.638713 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -607.625512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.235561 (E_RNA) where: Base-Base interactions energy: -448.229 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.607 local terms energy: -159.399223 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -593.735765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094297 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.001 local terms energy: -153.027880 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -50.008 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -568.224342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.224342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579871 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -151.781 Base-Backbone interact. energy: 0.803 local terms energy: -148.167807 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -40.168 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: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -567.448872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.448872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811964 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -150.946 Base-Backbone interact. energy: 0.475 local terms energy: -150.074021 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -506.921031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.921031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.867055 (E_RNA) where: Base-Base interactions energy: -383.341 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.186 local terms energy: -128.339776 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -529.891546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.891546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.369550 (E_RNA) where: Base-Base interactions energy: -399.039 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.139 local terms energy: -133.191451 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 2.478 (S_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: 375 Temperature: 1.300000 Total energy: -527.307027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.231619 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.255 local terms energy: -126.099685 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -38.500 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -511.071405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.071405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524064 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -133.359 Base-Backbone interact. energy: 0.287 local terms energy: -135.215069 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 5.453 (S_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: 376 Temperature: 0.900000 Total energy: -610.385511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.385511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.426944 (E_RNA) where: Base-Base interactions energy: -448.663 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.001 local terms energy: -161.763485 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -606.470779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.470779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.605211 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.006 local terms energy: -162.788681 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -49.337 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: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -601.199953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.199953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525014 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.479 local terms energy: -163.087845 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -597.388226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.654252 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.001 local terms energy: -154.021744 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -546.438721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.438721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.307462 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -150.355 Base-Backbone interact. energy: -0.931 local terms energy: -141.776290 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 4.869 (S_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: 376 Temperature: 1.150000 Total energy: -557.744208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.744208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.208892 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.265 local terms energy: -130.456313 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -41.793 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -554.348985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.752206 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -151.530 Base-Backbone interact. energy: 0.869 local terms energy: -148.042751 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -514.206187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.206187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.385189 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -147.122 Base-Backbone interact. energy: 0.358 local terms energy: -134.458114 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -518.270442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.270442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.396115 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.556 local terms energy: -128.902716 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -502.423535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.423535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.869104 (E_RNA) where: Base-Base interactions energy: -376.263 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.245 local terms energy: -129.361371 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -617.982751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.982751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.359468 (E_RNA) where: Base-Base interactions energy: -451.351 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.002 local terms energy: -167.006658 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -51.418 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: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -611.438170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.438170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.650997 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.085 local terms energy: -166.049800 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -50.481 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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -606.043827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.043827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.375516 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.279 local terms energy: -169.509589 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -595.364827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651738 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.004 local terms energy: -160.109481 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -557.599372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.599372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066082 (E_RNA) where: Base-Base interactions energy: -411.997 where: short stacking energy: -158.600 Base-Backbone interact. energy: -1.375 local terms energy: -145.694196 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -558.080263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.080263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.681561 (E_RNA) where: Base-Base interactions energy: -410.214 where: short stacking energy: -147.340 Base-Backbone interact. energy: -1.401 local terms energy: -147.066484 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -524.428990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.428990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.969322 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -141.887 Base-Backbone interact. energy: 1.055 local terms energy: -131.548047 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -40.902 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -524.003873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.003873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509096 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -145.665 Base-Backbone interact. energy: 0.325 local terms energy: -128.346385 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -503.620832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.620832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.015780 (E_RNA) where: Base-Base interactions energy: -385.599 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.521 local terms energy: -118.895454 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -501.565448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.565448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.998817 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -147.560 Base-Backbone interact. energy: 2.152 local terms energy: -123.238159 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -37.940 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: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -623.049918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.049918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.278067 (E_RNA) where: Base-Base interactions energy: -465.534 where: short stacking energy: -178.913 Base-Backbone interact. energy: -0.001 local terms energy: -157.742971 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -614.034032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.034032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.273920 (E_RNA) where: Base-Base interactions energy: -454.645 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.001 local terms energy: -159.628125 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -601.502740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.502740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.896892 (E_RNA) where: Base-Base interactions energy: -445.366 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.041 local terms energy: -156.489477 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -47.875 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: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -597.925551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353197 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.000 local terms energy: -161.550558 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -558.753879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.753879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.173220 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -153.333 Base-Backbone interact. energy: 4.096 local terms energy: -140.297288 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -542.676372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.676372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.163458 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -142.688 Base-Backbone interact. energy: 0.489 local terms energy: -136.496533 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -39.359 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: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -518.039516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.039516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.693676 (E_RNA) where: Base-Base interactions energy: -393.835 where: short stacking energy: -146.049 Base-Backbone interact. energy: 0.971 local terms energy: -125.829116 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -524.070569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.070569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.572574 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -149.944 Base-Backbone interact. energy: 0.913 local terms energy: -136.214185 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -508.710974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.710974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.486802 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -142.322 Base-Backbone interact. energy: -0.809 local terms energy: -117.205527 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -478.168708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.168708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.646009 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -136.018 Base-Backbone interact. energy: 0.708 local terms energy: -112.816387 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -611.681530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.681530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.766533 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.281 local terms energy: -171.840752 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -612.650168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.650168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.819974 (E_RNA) where: Base-Base interactions energy: -450.948 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.000 local terms energy: -161.871079 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -48.426 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: 379 Temperature: 1.000000 Total energy: -600.428230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116176 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.006 local terms energy: -158.882236 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -572.811207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.811207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446271 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -160.600 Base-Backbone interact. energy: 2.259 local terms energy: -145.789486 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -38.671 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -586.274505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.865776 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.002 local terms energy: -150.869334 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -47.360 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -519.399002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.399002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.435768 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -139.662 Base-Backbone interact. energy: 0.303 local terms energy: -125.097168 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -533.774554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.774554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.940668 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.948 local terms energy: -142.512406 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 2.166 (S_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: 379 Temperature: 1.250000 Total energy: -509.854801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.854801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.445006 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -139.706 Base-Backbone interact. energy: -1.131 local terms energy: -124.261015 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 2.590 (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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -524.754850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.844402 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.959 local terms energy: -131.479250 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -459.679216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.679216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.928632 (E_RNA) where: Base-Base interactions energy: -342.509 where: short stacking energy: -122.411 Base-Backbone interact. energy: -0.721 local terms energy: -119.699227 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -614.630646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.630646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.692840 (E_RNA) where: Base-Base interactions energy: -453.915 where: short stacking energy: -174.457 Base-Backbone interact. energy: -0.000 local terms energy: -160.777100 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -605.632967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.632967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.639366 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.002 local terms energy: -168.945134 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -611.527709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.527709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.831816 (E_RNA) where: Base-Base interactions energy: -452.242 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.043 local terms energy: -159.546275 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -568.356346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.356346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.505407 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -152.440 Base-Backbone interact. energy: 0.424 local terms energy: -147.890636 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -39.638 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -592.394483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.647345 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.005 local terms energy: -156.618374 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -48.993 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -527.804485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.804485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.488867 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -142.354 Base-Backbone interact. energy: -1.187 local terms energy: -133.375266 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -554.995457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.787273 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -154.297 Base-Backbone interact. energy: -1.045 local terms energy: -133.936804 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -519.663336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.663336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.295796 (E_RNA) where: Base-Base interactions energy: -394.524 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.911 local terms energy: -124.861176 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -526.346116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.346116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.328249 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -146.079 Base-Backbone interact. energy: -1.653 local terms energy: -137.211601 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -478.012000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.012000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.553122 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -132.531 Base-Backbone interact. energy: -0.389 local terms energy: -126.053525 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -620.281421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.281421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.365449 (E_RNA) where: Base-Base interactions energy: -456.413 where: short stacking energy: -174.831 Base-Backbone interact. energy: -0.587 local terms energy: -163.365190 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -601.929965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.287498 (E_RNA) where: Base-Base interactions energy: -448.897 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.290 local terms energy: -153.100632 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -50.059 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: 381 Temperature: 1.000000 Total energy: -601.477846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.477846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.556227 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.002 local terms energy: -158.004100 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -598.320598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.603512 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.004 local terms energy: -160.677752 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -560.482536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.482536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.091602 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -158.755 Base-Backbone interact. energy: 0.474 local terms energy: -142.010848 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -39.552 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -538.896949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.896949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.433723 (E_RNA) where: Base-Base interactions energy: -406.457 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.533 local terms energy: -132.444288 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -37.707 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: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -529.760551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.760551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.983501 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -135.386 Base-Backbone interact. energy: -0.685 local terms energy: -129.314837 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -543.930872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.930872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516519 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -147.460 Base-Backbone interact. energy: 0.244 local terms energy: -131.381976 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -515.897897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.897897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.984050 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.064 local terms energy: -132.293792 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -501.250132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.250132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.292627 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -137.645 Base-Backbone interact. energy: -0.654 local terms energy: -124.840580 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 3.042 (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: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -625.419124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.419124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.723019 (E_RNA) where: Base-Base interactions energy: -449.219 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.001 local terms energy: -176.503003 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -50.924 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -613.806286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.806286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.954312 (E_RNA) where: Base-Base interactions energy: -451.603 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.000 local terms energy: -162.350579 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.532 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: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -608.280033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.538554 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.012 local terms energy: -166.235645 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -53.221 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -604.413089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.663970 (E_RNA) where: Base-Base interactions energy: -440.055 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.002 local terms energy: -164.607115 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.898 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -553.469076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.469076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149160 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -147.969 Base-Backbone interact. energy: 1.732 local terms energy: -144.916186 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -545.304079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.304079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.888662 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -150.450 Base-Backbone interact. energy: 6.534 local terms energy: -141.455902 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -41.645 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -525.361725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.361725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.212527 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.432 local terms energy: -128.685125 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -531.130619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.130619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.884013 (E_RNA) where: Base-Base interactions energy: -396.322 where: short stacking energy: -144.150 Base-Backbone interact. energy: -0.001 local terms energy: -135.561170 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -520.704221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.704221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.257561 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.860 local terms energy: -132.061152 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -37.964 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: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -495.733556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.733556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.596047 (E_RNA) where: Base-Base interactions energy: -368.847 where: short stacking energy: -134.391 Base-Backbone interact. energy: 0.379 local terms energy: -133.127961 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -615.451894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.451894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.961309 (E_RNA) where: Base-Base interactions energy: -449.573 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.000 local terms energy: -166.388044 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -609.517151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.517151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.755791 (E_RNA) where: Base-Base interactions energy: -447.191 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.000 local terms energy: -162.564650 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -608.288138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.288138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.636567 (E_RNA) where: Base-Base interactions energy: -447.928 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.001 local terms energy: -160.707449 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -604.142597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.685929 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.003 local terms energy: -168.150592 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -51.090 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -546.157516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.157516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687434 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.563 local terms energy: -139.118140 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -38.997 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -554.899259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.899259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628655 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.314 local terms energy: -132.665921 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -540.629166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.629166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.789836 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.603 local terms energy: -133.476674 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -35.996 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -523.826387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.826387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.734308 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -146.390 Base-Backbone interact. energy: -1.543 local terms energy: -126.494282 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -528.791221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.791221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.980966 (E_RNA) where: Base-Base interactions energy: -393.388 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.755 local terms energy: -135.838417 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -497.211026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.211026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.187287 (E_RNA) where: Base-Base interactions energy: -379.540 where: short stacking energy: -133.445 Base-Backbone interact. energy: 3.106 local terms energy: -121.753968 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -39.562 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -613.799881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.799881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.997071 (E_RNA) where: Base-Base interactions energy: -448.886 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.401 local terms energy: -165.707990 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -615.158510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.158510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.243620 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.001 local terms energy: -163.497174 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.211 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -609.366706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.596460 (E_RNA) where: Base-Base interactions energy: -449.850 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.289 local terms energy: -159.457437 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -613.447375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.447375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.593689 (E_RNA) where: Base-Base interactions energy: -448.194 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.000 local terms energy: -165.399876 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -568.032724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.032724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.659368 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -162.039 Base-Backbone interact. energy: 0.366 local terms energy: -134.975847 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -553.068135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465098 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.327 local terms energy: -135.527895 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 1.397 (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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -547.833355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.833355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172405 (E_RNA) where: Base-Base interactions energy: -410.122 where: short stacking energy: -147.570 Base-Backbone interact. energy: 2.070 local terms energy: -144.150130 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -518.712068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.712068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.888426 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.302 local terms energy: -131.010270 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -513.018016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.018016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.125266 (E_RNA) where: Base-Base interactions energy: -392.490 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.571 local terms energy: -123.064770 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -498.781498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.781498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.277228 (E_RNA) where: Base-Base interactions energy: -361.540 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.334 local terms energy: -142.403627 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -619.691591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.691591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.880082 (E_RNA) where: Base-Base interactions energy: -454.017 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.001 local terms energy: -165.861515 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -617.034907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.034907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.184807 (E_RNA) where: Base-Base interactions energy: -449.662 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.012 local terms energy: -167.510469 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.673 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -605.205320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.205320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.671989 (E_RNA) where: Base-Base interactions energy: -449.548 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.001 local terms energy: -156.899411 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -601.245324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548720 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.000 local terms energy: -163.407649 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -566.454930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.454930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958593 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -156.132 Base-Backbone interact. energy: 1.830 local terms energy: -145.951322 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -41.728 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -545.393607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.393607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038659 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.059 local terms energy: -144.512355 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -40.240 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -537.131103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.131103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.105201 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -149.163 Base-Backbone interact. energy: 0.303 local terms energy: -139.821222 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -533.693395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.693395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.199359 (E_RNA) where: Base-Base interactions energy: -389.297 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.532 local terms energy: -148.370279 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 4.506 (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: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -520.070100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.070100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.564903 (E_RNA) where: Base-Base interactions energy: -397.131 where: short stacking energy: -137.494 Base-Backbone interact. energy: 2.476 local terms energy: -125.909896 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -500.014547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.014547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364612 (E_RNA) where: Base-Base interactions energy: -385.347 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.812 local terms energy: -118.206541 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -616.505484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.505484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.544163 (E_RNA) where: Base-Base interactions energy: -454.117 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.001 local terms energy: -162.426793 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -610.473405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.473405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.865116 (E_RNA) where: Base-Base interactions energy: -443.259 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.002 local terms energy: -167.604448 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -600.573970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742898 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.002 local terms energy: -158.126096 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -596.099997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.519904 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.002 local terms energy: -163.549885 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -554.754365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.754365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.909362 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -151.463 Base-Backbone interact. energy: 0.451 local terms energy: -140.738493 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -543.519449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.519449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.117542 (E_RNA) where: Base-Base interactions energy: -412.448 where: short stacking energy: -154.795 Base-Backbone interact. energy: 0.471 local terms energy: -133.140109 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -534.035744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.035744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.745366 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.413 local terms energy: -143.441975 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -534.959540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.959540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.250589 (E_RNA) where: Base-Base interactions energy: -403.448 where: short stacking energy: -145.335 Base-Backbone interact. energy: 0.761 local terms energy: -134.808035 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -510.800741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.800741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.334662 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -137.873 Base-Backbone interact. energy: -0.246 local terms energy: -132.927846 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -459.452347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.452347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.341541 (E_RNA) where: Base-Base interactions energy: -340.105 where: short stacking energy: -129.959 Base-Backbone interact. energy: -2.026 local terms energy: -123.211258 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -624.024626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.024626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.200216 (E_RNA) where: Base-Base interactions energy: -452.133 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.002 local terms energy: -172.064858 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.614 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -603.806235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.026353 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.000 local terms energy: -157.697618 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -605.796606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.031832 (E_RNA) where: Base-Base interactions energy: -444.495 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.579 local terms energy: -161.009181 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.235 (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: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -592.841487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079245 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.004 local terms energy: -149.439317 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -551.592997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.592997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820266 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.118 local terms energy: -138.899661 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -545.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.911953 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -152.042 Base-Backbone interact. energy: 2.477 local terms energy: -147.450279 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -42.919 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: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -539.365421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.365421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.003797 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -146.585 Base-Backbone interact. energy: 1.310 local terms energy: -134.611598 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -536.564721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.564721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.393049 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -148.050 Base-Backbone interact. energy: 2.089 local terms energy: -136.094826 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -546.395136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.395136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.196249 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -150.871 Base-Backbone interact. energy: -1.053 local terms energy: -135.927634 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -511.630950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.630950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.386663 (E_RNA) where: Base-Base interactions energy: -386.906 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.718 local terms energy: -125.762195 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -608.861483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.861483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.093987 (E_RNA) where: Base-Base interactions energy: -453.003 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.796 local terms energy: -155.294888 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -611.887455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.887455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.323144 (E_RNA) where: Base-Base interactions energy: -451.127 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.000 local terms energy: -162.672068 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -596.131472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220426 (E_RNA) where: Base-Base interactions energy: -445.179 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.050 local terms energy: -150.991152 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -46.157 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -607.222889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.222889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.337569 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.575 local terms energy: -166.883681 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -559.987234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.603528 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.202 local terms energy: -140.771889 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -548.186479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.846926 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -146.896 Base-Backbone interact. energy: 2.900 local terms energy: -137.597805 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -38.198 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -537.378430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.378430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.212831 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -151.375 Base-Backbone interact. energy: 1.082 local terms energy: -131.199913 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -541.468745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.468745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.037748 (E_RNA) where: Base-Base interactions energy: -414.456 where: short stacking energy: -148.446 Base-Backbone interact. energy: 0.032 local terms energy: -127.729226 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -521.352038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.352038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.122534 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -146.447 Base-Backbone interact. energy: -1.431 local terms energy: -123.949193 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -38.886 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -512.625677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.625677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.831597 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.332 local terms energy: -125.350112 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -621.355500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.355500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.420798 (E_RNA) where: Base-Base interactions energy: -457.524 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.000 local terms energy: -163.896019 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -52.348 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: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -620.864602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.864602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.955231 (E_RNA) where: Base-Base interactions energy: -453.271 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.239 local terms energy: -170.262010 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -602.794192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001087 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.087 local terms energy: -168.065049 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -47.628 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -600.569619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.569619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857143 (E_RNA) where: Base-Base interactions energy: -445.126 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.043 local terms energy: -155.688504 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -574.091272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.091272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.285843 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -157.993 Base-Backbone interact. energy: 0.305 local terms energy: -142.946898 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -39.570 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -554.122469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.122469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.437075 (E_RNA) where: Base-Base interactions energy: -410.307 where: short stacking energy: -151.184 Base-Backbone interact. energy: 0.234 local terms energy: -148.363674 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -548.344533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.344533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.005795 (E_RNA) where: Base-Base interactions energy: -420.394 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.548 local terms energy: -128.064322 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -38.804 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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -509.536589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.536589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.964161 (E_RNA) where: Base-Base interactions energy: -382.718 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.468 local terms energy: -126.777806 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -523.302890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.302890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.200596 (E_RNA) where: Base-Base interactions energy: -392.016 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.724 local terms energy: -131.460422 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -38.375 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -505.081825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.081825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.608157 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -138.815 Base-Backbone interact. energy: 0.566 local terms energy: -127.794143 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -621.771128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.771128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.352278 (E_RNA) where: Base-Base interactions energy: -450.759 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.588 local terms energy: -171.005277 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -615.157945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.157945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.276408 (E_RNA) where: Base-Base interactions energy: -452.688 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.455 local terms energy: -162.133946 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.784 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -597.860035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064142 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.012 local terms energy: -160.796410 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.394 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: 390 Temperature: 1.050000 Total energy: -596.099423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729837 (E_RNA) where: Base-Base interactions energy: -438.617 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.001 local terms energy: -158.111904 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -564.034525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.034525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.449739 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -158.315 Base-Backbone interact. energy: 1.395 local terms energy: -140.257348 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -561.485251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.485251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.199745 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -151.304 Base-Backbone interact. energy: -1.033 local terms energy: -144.712340 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -41.173 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -507.776411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.776411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.083115 (E_RNA) where: Base-Base interactions energy: -374.782 where: short stacking energy: -128.605 Base-Backbone interact. energy: 0.862 local terms energy: -136.163322 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -549.820799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.820799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.061001 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -151.019 Base-Backbone interact. energy: 0.449 local terms energy: -136.120027 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -41.672 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -517.560398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.560398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.915614 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -142.890 Base-Backbone interact. energy: 1.015 local terms energy: -131.341079 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -495.756613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.756613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.589397 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -136.453 Base-Backbone interact. energy: -1.268 local terms energy: -119.760104 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 5.833 (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: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -614.255580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.255580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.469954 (E_RNA) where: Base-Base interactions energy: -452.860 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.157 local terms energy: -161.452936 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -608.909913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.909913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.276625 (E_RNA) where: Base-Base interactions energy: -445.980 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.003 local terms energy: -163.294267 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -607.526465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.526465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.635656 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.001 local terms energy: -163.381369 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -598.043034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201219 (E_RNA) where: Base-Base interactions energy: -444.892 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.003 local terms energy: -153.306206 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -47.309 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -562.521980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282105 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.356 local terms energy: -148.837796 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -43.196 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: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -562.065426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.065426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172327 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -150.932 Base-Backbone interact. energy: 0.048 local terms energy: -144.552174 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -528.021169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.021169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.315000 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -147.666 Base-Backbone interact. energy: 2.994 local terms energy: -126.425101 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -532.463955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.463955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.595911 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.143 local terms energy: -133.084635 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -513.230592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.230592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.578255 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -136.151 Base-Backbone interact. energy: 2.304 local terms energy: -132.607346 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -35.922 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: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -495.246591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.246591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.695762 (E_RNA) where: Base-Base interactions energy: -367.964 where: short stacking energy: -130.118 Base-Backbone interact. energy: -2.795 local terms energy: -128.937263 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -624.990281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.990281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.210612 (E_RNA) where: Base-Base interactions energy: -455.829 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.003 local terms energy: -169.378712 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -612.176155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.176155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.300493 (E_RNA) where: Base-Base interactions energy: -453.029 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.042 local terms energy: -159.229879 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -595.017530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.431378 (E_RNA) where: Base-Base interactions energy: -443.403 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.001 local terms energy: -152.027350 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.221 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -596.450167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.450167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528184 (E_RNA) where: Base-Base interactions energy: -451.008 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.001 local terms energy: -145.519023 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -561.704547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.704547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444407 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -151.518 Base-Backbone interact. energy: 2.261 local terms energy: -149.476527 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -554.425940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.425940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.942348 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.516 local terms energy: -140.510464 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -40.274 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -549.146501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917231 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -153.391 Base-Backbone interact. energy: -1.809 local terms energy: -128.649569 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -525.808681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.808681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.057690 (E_RNA) where: Base-Base interactions energy: -403.354 where: short stacking energy: -150.868 Base-Backbone interact. energy: 6.156 local terms energy: -132.859562 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -520.083558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.083558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.368932 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.184 local terms energy: -138.427633 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -521.988592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.988592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.337826 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -146.151 Base-Backbone interact. energy: 3.530 local terms energy: -131.565372 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 1.349 (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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -612.099562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.099562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.425104 (E_RNA) where: Base-Base interactions energy: -444.677 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.157 local terms energy: -167.591335 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.833 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: 393 Temperature: 0.950000 Total energy: -597.250869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.250869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.464793 (E_RNA) where: Base-Base interactions energy: -446.794 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.006 local terms energy: -150.665255 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -49.274 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: 393 Temperature: 1.000000 Total energy: -602.485329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.485329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743828 (E_RNA) where: Base-Base interactions energy: -444.831 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.001 local terms energy: -157.911829 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.491 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -590.888561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.888561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012094 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -161.934 Base-Backbone interact. energy: -1.205 local terms energy: -164.490824 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -555.836607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.836607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.225987 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -147.654 Base-Backbone interact. energy: 1.035 local terms energy: -146.344142 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -39.809 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -555.859710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.859710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.911442 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -155.645 Base-Backbone interact. energy: 0.878 local terms energy: -136.119421 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -37.421 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: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -549.938642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.938642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.415591 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -150.536 Base-Backbone interact. energy: 1.878 local terms energy: -134.443152 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -524.804835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.163348 (E_RNA) where: Base-Base interactions energy: -392.198 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.796 local terms energy: -135.503576 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -507.794103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.794103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.570342 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -145.354 Base-Backbone interact. energy: 1.260 local terms energy: -128.855872 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -508.546790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.546790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.638524 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -137.280 Base-Backbone interact. energy: -1.023 local terms energy: -131.756367 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -620.807081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.807081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.925745 (E_RNA) where: Base-Base interactions energy: -461.177 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.075 local terms energy: -159.673813 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -51.117 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -601.201266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534078 (E_RNA) where: Base-Base interactions energy: -443.586 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.075 local terms energy: -157.873075 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.058 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: 394 Temperature: 1.000000 Total energy: -600.720065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.720065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893463 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.001 local terms energy: -162.749007 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.803 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: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -590.682616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.682616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269179 (E_RNA) where: Base-Base interactions energy: -442.727 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.012 local terms energy: -148.613696 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -574.704038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215714 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.389 local terms energy: -142.379183 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -41.164 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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -554.936052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.936052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.656319 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -155.053 Base-Backbone interact. energy: 3.271 local terms energy: -141.047794 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -40.604 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -538.053641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.053641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245157 (E_RNA) where: Base-Base interactions energy: -404.089 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.180 local terms energy: -136.976081 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -535.046216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.046216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.111442 (E_RNA) where: Base-Base interactions energy: -404.941 where: short stacking energy: -148.819 Base-Backbone interact. energy: 2.191 local terms energy: -133.361620 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -504.714877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.714877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.579436 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.810 local terms energy: -118.464270 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -521.683817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.683817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.477517 (E_RNA) where: Base-Base interactions energy: -375.832 where: short stacking energy: -140.567 Base-Backbone interact. energy: 0.063 local terms energy: -147.708787 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -614.376976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.376976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.787088 (E_RNA) where: Base-Base interactions energy: -449.966 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.001 local terms energy: -164.836635 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -607.303796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.303796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.569920 (E_RNA) where: Base-Base interactions energy: -447.240 where: short stacking energy: -171.009 Base-Backbone interact. energy: 0.559 local terms energy: -160.889277 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -599.511454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.511454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.867518 (E_RNA) where: Base-Base interactions energy: -441.822 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.041 local terms energy: -159.039405 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -597.515887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.515887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.011585 (E_RNA) where: Base-Base interactions energy: -441.646 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.001 local terms energy: -156.424222 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -555.067603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.067603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574609 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -140.284 Base-Backbone interact. energy: -0.710 local terms energy: -151.349967 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -544.456042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.456042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.386917 (E_RNA) where: Base-Base interactions energy: -406.155 where: short stacking energy: -145.519 Base-Backbone interact. energy: -0.030 local terms energy: -140.907504 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -521.924350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.924350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.054694 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -141.581 Base-Backbone interact. energy: -1.173 local terms energy: -127.698014 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -504.083908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548440 (E_RNA) where: Base-Base interactions energy: -375.833 where: short stacking energy: -141.032 Base-Backbone interact. energy: -0.999 local terms energy: -134.716197 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -524.101203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.101203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.311750 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -142.598 Base-Backbone interact. energy: 0.476 local terms energy: -141.455825 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -517.942623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.942623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.944752 (E_RNA) where: Base-Base interactions energy: -391.088 where: short stacking energy: -148.477 Base-Backbone interact. energy: -1.034 local terms energy: -127.823454 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -613.222588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.222588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.627005 (E_RNA) where: Base-Base interactions energy: -445.344 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.007 local terms energy: -168.276492 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -610.965343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.965343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.031501 (E_RNA) where: Base-Base interactions energy: -449.374 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.001 local terms energy: -161.656525 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -48.948 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -604.841932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.841932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.080765 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.001 local terms energy: -161.948297 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -593.916553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.916553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.046032 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.160 local terms energy: -155.625559 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.238 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -558.736332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.162531 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.203 local terms energy: -141.402944 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -38.239 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -554.506516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.744520 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -154.252 Base-Backbone interact. energy: 1.641 local terms energy: -147.784701 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -513.708756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.708756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.091789 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -136.900 Base-Backbone interact. energy: 0.735 local terms energy: -121.421191 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -528.132234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.132234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.621741 (E_RNA) where: Base-Base interactions energy: -395.582 where: short stacking energy: -144.311 Base-Backbone interact. energy: 1.663 local terms energy: -135.701926 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.146 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: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -525.874858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.874858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.674320 (E_RNA) where: Base-Base interactions energy: -395.117 where: short stacking energy: -142.533 Base-Backbone interact. energy: -0.533 local terms energy: -132.202146 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -532.925389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.925389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.385561 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -151.489 Base-Backbone interact. energy: 3.481 local terms energy: -130.147724 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -38.573 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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -619.271680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.271680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.417660 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.001 local terms energy: -173.406916 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -51.111 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -609.204514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.204514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.384820 (E_RNA) where: Base-Base interactions energy: -445.771 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.000 local terms energy: -163.613910 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -609.158478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.158478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.291284 (E_RNA) where: Base-Base interactions energy: -451.674 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.000 local terms energy: -157.617203 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -595.941066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083334 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.001 local terms energy: -150.081113 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -553.150448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.830938 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -152.344 Base-Backbone interact. energy: 1.896 local terms energy: -138.491078 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -558.433976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.433976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.149435 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -151.621 Base-Backbone interact. energy: 1.054 local terms energy: -148.172139 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -530.479628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.479628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.660557 (E_RNA) where: Base-Base interactions energy: -392.348 where: short stacking energy: -138.077 Base-Backbone interact. energy: 1.423 local terms energy: -142.735968 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -41.631 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -532.735521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.735521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.577494 (E_RNA) where: Base-Base interactions energy: -405.023 where: short stacking energy: -144.682 Base-Backbone interact. energy: -0.809 local terms energy: -127.907720 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -515.428950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.428950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.890619 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.764 local terms energy: -130.671064 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -523.059169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.059169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.707926 (E_RNA) where: Base-Base interactions energy: -392.298 where: short stacking energy: -132.927 Base-Backbone interact. energy: 1.574 local terms energy: -132.983982 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -616.574981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.574981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.613257 (E_RNA) where: Base-Base interactions energy: -454.175 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.003 local terms energy: -163.211401 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -625.039401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.039401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.502647 (E_RNA) where: Base-Base interactions energy: -454.180 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.000 local terms energy: -171.322683 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -50.885 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -587.303239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588831 (E_RNA) where: Base-Base interactions energy: -441.404 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.125 local terms energy: -146.059675 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -46.658 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -607.652791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847445 (E_RNA) where: Base-Base interactions energy: -449.450 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.125 local terms energy: -158.272803 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -550.015878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365991 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -145.017 Base-Backbone interact. energy: 1.957 local terms energy: -137.684142 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -530.767264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.767264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.681237 (E_RNA) where: Base-Base interactions energy: -395.358 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.190 local terms energy: -137.133699 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -538.395618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.395618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.039376 (E_RNA) where: Base-Base interactions energy: -396.690 where: short stacking energy: -142.122 Base-Backbone interact. energy: 1.591 local terms energy: -143.940773 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -38.303 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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -532.581932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.273514 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -146.036 Base-Backbone interact. energy: -0.563 local terms energy: -131.489297 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -523.638895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.638895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397569 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -147.670 Base-Backbone interact. energy: 0.781 local terms energy: -134.307909 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -39.556 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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -514.717797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.149394 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -139.113 Base-Backbone interact. energy: 0.323 local terms energy: -117.691850 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -621.098278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.098278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.346007 (E_RNA) where: Base-Base interactions energy: -449.698 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.123 local terms energy: -171.969323 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.248 (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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -615.070156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.070156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.173019 (E_RNA) where: Base-Base interactions energy: -445.825 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.163 local terms energy: -169.470907 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -601.645335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.645335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810066 (E_RNA) where: Base-Base interactions energy: -449.435 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.239 local terms energy: -152.322680 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -606.011141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056664 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.003 local terms energy: -162.325718 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -569.497498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.497498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.063476 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -166.116 Base-Backbone interact. energy: 0.561 local terms energy: -137.022409 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -39.587 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -532.033435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.033435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.655751 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.832 local terms energy: -125.238409 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 5.622 (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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -539.871836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.045588 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -147.289 Base-Backbone interact. energy: 0.625 local terms energy: -134.953751 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 4.174 (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: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -514.993626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.993626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.424736 (E_RNA) where: Base-Base interactions energy: -387.396 where: short stacking energy: -138.756 Base-Backbone interact. energy: 0.142 local terms energy: -130.170696 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -527.439652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.039641 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -141.069 Base-Backbone interact. energy: 1.499 local terms energy: -141.632431 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -500.544346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.458072 (E_RNA) where: Base-Base interactions energy: -378.143 where: short stacking energy: -129.542 Base-Backbone interact. energy: 1.023 local terms energy: -125.338436 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 1.914 (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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -615.721908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.721908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.106735 (E_RNA) where: Base-Base interactions energy: -452.949 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.003 local terms energy: -163.155124 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -610.386167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.386167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.466660 (E_RNA) where: Base-Base interactions energy: -451.006 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.239 local terms energy: -159.221390 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.757 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: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -612.332708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.332708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.499908 (E_RNA) where: Base-Base interactions energy: -450.309 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.001 local terms energy: -162.189417 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.742 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: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -594.065361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.065361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756582 (E_RNA) where: Base-Base interactions energy: -441.182 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.041 local terms energy: -153.533487 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -559.949265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.949265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.708242 (E_RNA) where: Base-Base interactions energy: -423.023 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.607 local terms energy: -137.078186 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -548.321462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.321462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.898437 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -143.672 Base-Backbone interact. energy: -1.184 local terms energy: -141.742870 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 1.577 (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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -527.830149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.830149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.210193 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.852 local terms energy: -127.836417 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -38.206 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -524.040434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.888541 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.293 local terms energy: -126.596389 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -35.961 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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -519.473587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.473587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.298312 (E_RNA) where: Base-Base interactions energy: -391.567 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.316 local terms energy: -128.415584 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -533.309671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.309671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.164281 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.473 local terms energy: -129.516958 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -613.748391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.748391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.923023 (E_RNA) where: Base-Base interactions energy: -448.391 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.616 local terms energy: -164.961587 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -612.363347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.534482 (E_RNA) where: Base-Base interactions energy: -454.383 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.015 local terms energy: -158.137213 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.093 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: 401 Temperature: 1.000000 Total energy: -604.195008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.373470 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.257 local terms energy: -161.528186 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -606.284805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.448614 (E_RNA) where: Base-Base interactions energy: -449.565 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.001 local terms energy: -156.882816 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -557.246674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.246674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.701699 (E_RNA) where: Base-Base interactions energy: -419.872 where: short stacking energy: -154.029 Base-Backbone interact. energy: 2.835 local terms energy: -140.664462 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -42.490 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -531.498958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.498958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.117748 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.590 local terms energy: -144.157909 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -42.069 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: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -527.572493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.893199 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -146.157 Base-Backbone interact. energy: -1.091 local terms energy: -125.017375 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 4.321 (S_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: 401 Temperature: 1.250000 Total energy: -527.684357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.684357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.689361 (E_RNA) where: Base-Base interactions energy: -392.448 where: short stacking energy: -149.447 Base-Backbone interact. energy: 1.504 local terms energy: -141.744713 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -505.234842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.234842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.393445 (E_RNA) where: Base-Base interactions energy: -379.251 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.270 local terms energy: -129.872444 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -515.934125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.934125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.049829 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.788 local terms energy: -135.263533 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -616.762974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.762974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.929317 (E_RNA) where: Base-Base interactions energy: -445.366 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.000 local terms energy: -171.562744 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.764 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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -622.358639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.358639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.430548 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.001 local terms energy: -176.370068 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -603.512998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.512998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786107 (E_RNA) where: Base-Base interactions energy: -443.959 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.001 local terms energy: -159.825353 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -47.920 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: 402 Temperature: 1.050000 Total energy: -595.296037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.296037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723121 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.471 local terms energy: -155.720237 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -538.557650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.442218 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.165 local terms energy: -144.670748 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -552.213871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.213871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.481374 (E_RNA) where: Base-Base interactions energy: -409.796 where: short stacking energy: -149.157 Base-Backbone interact. energy: 0.159 local terms energy: -143.844468 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -528.333768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.333768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.460241 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -146.492 Base-Backbone interact. energy: -1.711 local terms energy: -133.273042 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -511.663265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.663265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.886243 (E_RNA) where: Base-Base interactions energy: -384.893 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.093 local terms energy: -128.899947 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -509.035715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.035715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057569 (E_RNA) where: Base-Base interactions energy: -384.502 where: short stacking energy: -138.685 Base-Backbone interact. energy: -1.062 local terms energy: -124.677032 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -506.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.339368 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -132.810 Base-Backbone interact. energy: -1.994 local terms energy: -123.637267 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -623.344393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.344393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.484480 (E_RNA) where: Base-Base interactions energy: -451.719 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.000 local terms energy: -172.331395 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -607.234882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.234882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320417 (E_RNA) where: Base-Base interactions energy: -447.636 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.084 local terms energy: -159.601383 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -605.722486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.722486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751582 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.290 local terms energy: -159.253379 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -597.187304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420919 (E_RNA) where: Base-Base interactions energy: -454.967 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.123 local terms energy: -142.331185 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -559.855199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763837 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.574 local terms energy: -158.678298 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -555.690594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.690594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084946 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -148.469 Base-Backbone interact. energy: 3.195 local terms energy: -148.615163 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -42.194 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: 403 Temperature: 1.200000 Total energy: -525.597940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.597940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.166759 (E_RNA) where: Base-Base interactions energy: -401.055 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.705 local terms energy: -127.407006 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 3.569 (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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -530.254338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.254338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.541291 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -157.486 Base-Backbone interact. energy: -1.381 local terms energy: -127.362391 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -503.449066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.449066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.216924 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.474 local terms energy: -124.698605 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 3.768 (S_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: -520.466267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.466267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.988186 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -142.181 Base-Backbone interact. energy: 0.043 local terms energy: -125.419239 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.522 (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: 404 Temperature: 0.900000 Total energy: -614.163636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.163636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.456330 (E_RNA) where: Base-Base interactions energy: -451.029 where: short stacking energy: -174.865 Base-Backbone interact. energy: -0.454 local terms energy: -162.974919 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -609.952506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.952506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.259347 (E_RNA) where: Base-Base interactions energy: -446.577 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.201 local terms energy: -163.481781 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -604.284516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.284516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.485350 (E_RNA) where: Base-Base interactions energy: -445.695 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.005 local terms energy: -159.287585 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -593.537644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.537644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760458 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.157 local terms energy: -153.546751 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -552.752519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.752519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073507 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -147.212 Base-Backbone interact. energy: 0.516 local terms energy: -155.109425 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -540.526630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.526630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.020847 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -148.786 Base-Backbone interact. energy: 3.699 local terms energy: -135.168138 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -39.713 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -534.767007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.239611 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.617 local terms energy: -135.580020 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -38.621 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -526.167026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.167026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.433008 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.729 local terms energy: -128.166499 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -40.386 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -515.600163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.600163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.684033 (E_RNA) where: Base-Base interactions energy: -382.441 where: short stacking energy: -142.019 Base-Backbone interact. energy: 0.379 local terms energy: -137.622126 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -512.538322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.538322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.205603 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -138.800 Base-Backbone interact. energy: 2.867 local terms energy: -130.292882 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -605.018995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.018995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.103629 (E_RNA) where: Base-Base interactions energy: -442.622 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.441 local terms energy: -162.040842 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -613.466587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.466587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.827725 (E_RNA) where: Base-Base interactions energy: -454.405 where: short stacking energy: -175.637 Base-Backbone interact. energy: -0.001 local terms energy: -160.401549 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -601.537597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.743029 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.559 local terms energy: -159.619436 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -596.981004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.981004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531842 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.160 local terms energy: -164.494270 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -560.152405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688875 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -153.519 Base-Backbone interact. energy: 3.144 local terms energy: -142.607530 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -550.379671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.379671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809182 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -152.064 Base-Backbone interact. energy: 2.289 local terms energy: -140.123911 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -534.957007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.957007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.562555 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -139.728 Base-Backbone interact. energy: -0.240 local terms energy: -137.180398 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -37.683 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -534.553389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.553389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.010083 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -149.156 Base-Backbone interact. energy: 4.885 local terms energy: -132.156117 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -508.883928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.883928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.161606 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -140.289 Base-Backbone interact. energy: 1.141 local terms energy: -136.296680 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -484.102699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.102699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.935504 (E_RNA) where: Base-Base interactions energy: -363.919 where: short stacking energy: -131.747 Base-Backbone interact. energy: 1.404 local terms energy: -123.420790 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -36.735 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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -616.314679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.314679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.444260 (E_RNA) where: Base-Base interactions energy: -453.836 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.002 local terms energy: -162.606649 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.274258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.417652 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.041 local terms energy: -166.692929 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -47.388 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -603.733315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.989607 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.001 local terms energy: -162.493716 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -594.320755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.320755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.480592 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.007 local terms energy: -164.159296 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -552.937408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.937408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.518074 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -147.425 Base-Backbone interact. energy: 1.568 local terms energy: -145.537645 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -551.313799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.313799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096657 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -151.770 Base-Backbone interact. energy: 1.283 local terms energy: -136.465802 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -526.856430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.856430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.484816 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -144.738 Base-Backbone interact. energy: 7.295 local terms energy: -147.097090 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -530.198161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.508809 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -146.244 Base-Backbone interact. energy: 0.755 local terms energy: -137.708791 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -519.981283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.562682 (E_RNA) where: Base-Base interactions energy: -403.743 where: short stacking energy: -146.437 Base-Backbone interact. energy: 1.317 local terms energy: -118.136721 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -473.364017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.364017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.876428 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -129.442 Base-Backbone interact. energy: 5.426 local terms energy: -122.755568 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -614.430818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.430818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.574121 (E_RNA) where: Base-Base interactions energy: -447.499 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.005 local terms energy: -167.070128 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.657 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: 407 Temperature: 0.950000 Total energy: -606.671947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803730 (E_RNA) where: Base-Base interactions energy: -446.179 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.306 local terms energy: -160.318521 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -48.715 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -612.695700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.695700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862919 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.001 local terms energy: -169.965335 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -569.802619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.802619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.247602 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -155.240 Base-Backbone interact. energy: 1.158 local terms energy: -146.601623 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -582.682144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.790377 (E_RNA) where: Base-Base interactions energy: -438.127 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.002 local terms energy: -144.661324 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -560.658058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939287 (E_RNA) where: Base-Base interactions energy: -408.287 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.272 local terms energy: -152.379999 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -38.679 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: 407 Temperature: 1.200000 Total energy: -537.188727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.188727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.976879 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.956 local terms energy: -138.918956 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 5.788 (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: 407 Temperature: 1.250000 Total energy: -518.442814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.442814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.293108 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -137.771 Base-Backbone interact. energy: -0.826 local terms energy: -137.696640 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -39.932 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -517.194614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.194614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007503 (E_RNA) where: Base-Base interactions energy: -388.105 where: short stacking energy: -143.151 Base-Backbone interact. energy: 2.109 local terms energy: -132.011852 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -488.092430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.092430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.856537 (E_RNA) where: Base-Base interactions energy: -376.596 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.615 local terms energy: -115.644860 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 4.764 (S_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: 408 Temperature: 0.900000 Total energy: -614.470688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.470688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.492344 (E_RNA) where: Base-Base interactions energy: -454.569 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.001 local terms energy: -159.922240 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -619.092384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.092384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.222673 (E_RNA) where: Base-Base interactions energy: -457.596 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.001 local terms energy: -161.625443 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -51.424 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -595.993839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.993839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188533 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.003 local terms energy: -154.910273 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -560.518004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.716742 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.255 local terms energy: -147.634938 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -560.781009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.886913 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -150.966 Base-Backbone interact. energy: -1.273 local terms energy: -140.880080 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -41.756 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -583.136042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308575 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.004 local terms energy: -144.864970 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -537.733191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.733191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.462163 (E_RNA) where: Base-Base interactions energy: -405.383 where: short stacking energy: -152.668 Base-Backbone interact. energy: 0.275 local terms energy: -133.429230 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -544.275016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.275016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.329198 (E_RNA) where: Base-Base interactions energy: -407.116 where: short stacking energy: -145.555 Base-Backbone interact. energy: 2.423 local terms energy: -141.636415 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -512.347355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.347355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.255602 (E_RNA) where: Base-Base interactions energy: -388.272 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.840 local terms energy: -126.143549 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -509.953261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.953261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.351792 (E_RNA) where: Base-Base interactions energy: -380.253 where: short stacking energy: -134.706 Base-Backbone interact. energy: 2.994 local terms energy: -134.093363 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -38.076 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -608.899855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.899855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.018745 (E_RNA) where: Base-Base interactions energy: -447.897 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.001 local terms energy: -161.120592 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -45.981 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: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -609.941025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.941025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.132064 (E_RNA) where: Base-Base interactions energy: -451.611 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.001 local terms energy: -158.519757 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.574 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: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -602.194243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291876 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.156 local terms energy: -160.005154 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -581.721317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.614994 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -162.413 Base-Backbone interact. energy: 0.583 local terms energy: -151.643489 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -561.461055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.295373 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.709 local terms energy: -141.829544 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -41.614 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -576.817112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779449 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.002 local terms energy: -159.598881 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -550.165778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.165778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932655 (E_RNA) where: Base-Base interactions energy: -402.298 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.758 local terms energy: -148.876514 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -528.145104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.145104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.842444 (E_RNA) where: Base-Base interactions energy: -396.242 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.400 local terms energy: -132.200816 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -41.826 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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -506.255216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.255216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.416316 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -133.992 Base-Backbone interact. energy: -0.822 local terms energy: -124.331962 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -491.795136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.795136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.757763 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -138.452 Base-Backbone interact. energy: 0.008 local terms energy: -110.901160 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -615.198630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.198630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.279071 (E_RNA) where: Base-Base interactions energy: -450.226 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.001 local terms energy: -165.051973 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -616.329596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.329596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.659222 (E_RNA) where: Base-Base interactions energy: -454.966 where: short stacking energy: -175.106 Base-Backbone interact. energy: -0.043 local terms energy: -161.650401 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -607.520313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.520313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.653727 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.122 local terms energy: -161.021250 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -570.868588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.180510 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.900 local terms energy: -148.926959 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -590.958899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.958899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.161541 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.001 local terms energy: -149.097973 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -564.891250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952753 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.710 local terms energy: -133.346841 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -519.208746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.208746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.646587 (E_RNA) where: Base-Base interactions energy: -388.217 where: short stacking energy: -143.705 Base-Backbone interact. energy: 3.813 local terms energy: -135.242907 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -34.507 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: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -535.665843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.665843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.987837 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -145.084 Base-Backbone interact. energy: 4.093 local terms energy: -132.707289 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -508.285338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.285338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.823090 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -138.090 Base-Backbone interact. energy: 0.423 local terms energy: -132.187701 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -497.368378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.368378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.460882 (E_RNA) where: Base-Base interactions energy: -370.671 where: short stacking energy: -131.014 Base-Backbone interact. energy: 1.132 local terms energy: -130.921356 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 3.093 (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: 411 Temperature: 0.900000 Total energy: -609.641263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.641263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.698561 (E_RNA) where: Base-Base interactions energy: -453.443 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.001 local terms energy: -156.255190 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -602.307872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.307872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633110 (E_RNA) where: Base-Base interactions energy: -446.367 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.001 local terms energy: -156.487635 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.325 (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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -591.652857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.652857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908430 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.123 local terms energy: -147.088543 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -48.586 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -591.931084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.105968 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.002 local terms energy: -154.782287 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -555.630543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874821 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -153.105 Base-Backbone interact. energy: 0.064 local terms energy: -144.117609 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -544.742813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.742813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691140 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -149.095 Base-Backbone interact. energy: -1.821 local terms energy: -153.056031 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -529.990353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.990353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.756168 (E_RNA) where: Base-Base interactions energy: -391.014 where: short stacking energy: -141.953 Base-Backbone interact. energy: -0.862 local terms energy: -140.879375 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -523.391951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.391951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.895017 (E_RNA) where: Base-Base interactions energy: -384.096 where: short stacking energy: -137.285 Base-Backbone interact. energy: -1.329 local terms energy: -138.469960 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -42.144 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -511.421824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.796717 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -149.268 Base-Backbone interact. energy: 1.412 local terms energy: -116.923943 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.846 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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -513.504542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.504542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.263139 (E_RNA) where: Base-Base interactions energy: -370.080 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.654 local terms energy: -144.528855 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -617.039186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.039186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.305693 (E_RNA) where: Base-Base interactions energy: -453.422 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.000 local terms energy: -163.883996 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -608.410279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.798952 (E_RNA) where: Base-Base interactions energy: -446.377 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.001 local terms energy: -162.420343 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -597.932289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.932289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.207500 (E_RNA) where: Base-Base interactions energy: -446.299 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.009 local terms energy: -151.929419 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.275 (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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -595.265642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.265642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548581 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.002 local terms energy: -148.937289 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.428 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: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -545.302798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.302798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.280316 (E_RNA) where: Base-Base interactions energy: -398.746 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.421 local terms energy: -148.113713 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -557.326453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.326453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.933597 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.379 local terms energy: -142.353796 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -40.637 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -544.992133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.992133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847258 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.839 local terms energy: -136.506820 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -41.772 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -533.342334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.342334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.132785 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.748 local terms energy: -125.322005 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -40.109 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -514.038571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.038571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.575931 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.308 local terms energy: -142.462204 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -35.547 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -481.483053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.483053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.512940 (E_RNA) where: Base-Base interactions energy: -348.784 where: short stacking energy: -123.178 Base-Backbone interact. energy: -0.463 local terms energy: -135.266815 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 3.030 (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: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -620.664485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.664485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.926781 (E_RNA) where: Base-Base interactions energy: -446.077 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.001 local terms energy: -174.888221 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -605.754797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.754797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.970234 (E_RNA) where: Base-Base interactions energy: -444.689 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.158 local terms energy: -161.894090 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -601.130899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.130899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.352458 (E_RNA) where: Base-Base interactions energy: -446.734 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.001 local terms energy: -154.617642 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.892 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: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -580.099619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.170101 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.002 local terms energy: -144.681100 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -548.866994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.866994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335919 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.890 local terms energy: -143.829054 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -557.117394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.117394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.692843 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -151.644 Base-Backbone interact. energy: -1.129 local terms energy: -136.051204 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -539.574528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629091 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -144.818 Base-Backbone interact. energy: 0.811 local terms energy: -140.437926 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 2.055 (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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -547.870749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.870749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.005084 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -153.601 Base-Backbone interact. energy: -1.004 local terms energy: -137.597877 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -40.120 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -503.934314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.934314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.474200 (E_RNA) where: Base-Base interactions energy: -381.782 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.307 local terms energy: -127.385337 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -516.518790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.518790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.683633 (E_RNA) where: Base-Base interactions energy: -381.769 where: short stacking energy: -144.176 Base-Backbone interact. energy: -1.212 local terms energy: -135.702819 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -622.770459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.770459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.905374 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.001 local terms energy: -166.987972 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -604.334973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.334973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.568961 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.001 local terms energy: -168.591174 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -598.355613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.355613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.874919 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.001 local terms energy: -163.077596 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.452 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -598.941240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.020719 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.122 local terms energy: -167.379957 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -554.998285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.998285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220207 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -158.434 Base-Backbone interact. energy: 0.221 local terms energy: -127.923233 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -550.705940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.181598 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -150.112 Base-Backbone interact. energy: 4.792 local terms energy: -146.483873 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -550.360005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.360005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909131 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.852 local terms energy: -148.934485 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -525.569545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.569545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.401492 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -147.003 Base-Backbone interact. energy: 0.116 local terms energy: -133.404810 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -522.688084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.688084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.166743 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -147.751 Base-Backbone interact. energy: -1.360 local terms energy: -133.732173 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -520.998205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.998205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.311811 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -137.401 Base-Backbone interact. energy: 0.409 local terms energy: -134.302819 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -619.917789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.917789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.312652 (E_RNA) where: Base-Base interactions energy: -455.459 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.002 local terms energy: -165.202655 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -610.196658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.196658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.548334 (E_RNA) where: Base-Base interactions energy: -443.508 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.001 local terms energy: -167.039739 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -49.246 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -601.629806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.713901 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.001 local terms energy: -162.225854 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -599.745999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070712 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.002 local terms energy: -160.205111 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -543.186690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.186690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.732271 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -148.126 Base-Backbone interact. energy: 0.019 local terms energy: -146.831043 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 1.546 (S_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: 415 Temperature: 1.150000 Total energy: -559.151391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082341 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -151.032 Base-Backbone interact. energy: -1.056 local terms energy: -138.885820 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -40.738 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -536.920073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.920073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.441703 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.416 local terms energy: -133.173195 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -40.919 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: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -527.949175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.949175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.474043 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -148.132 Base-Backbone interact. energy: 1.506 local terms energy: -124.580944 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -37.224 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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -516.012443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.012443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.722458 (E_RNA) where: Base-Base interactions energy: -388.043 where: short stacking energy: -140.357 Base-Backbone interact. energy: -0.691 local terms energy: -129.987938 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -38.733 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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -518.415247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.415247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.259182 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.977 local terms energy: -122.766375 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -617.125628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.125628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.211496 (E_RNA) where: Base-Base interactions energy: -452.726 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.000 local terms energy: -164.485378 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.228 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: 416 Temperature: 0.950000 Total energy: -609.233358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.233358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.394736 (E_RNA) where: Base-Base interactions energy: -447.254 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.001 local terms energy: -162.140136 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -608.055880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.055880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.155018 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.001 local terms energy: -163.685374 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -595.965378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.965378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468706 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.165 local terms energy: -156.375844 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -46.839 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -549.219800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.219800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.622959 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -142.656 Base-Backbone interact. energy: -1.132 local terms energy: -139.640584 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -540.498786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.498786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.527416 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -145.790 Base-Backbone interact. energy: 0.697 local terms energy: -142.669203 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -38.738 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -534.701638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.701638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.417957 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -145.577 Base-Backbone interact. energy: 0.816 local terms energy: -140.280575 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -524.399406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.399406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129662 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -144.397 Base-Backbone interact. energy: 1.157 local terms energy: -136.895985 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -515.189301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.189301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.974558 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.940 local terms energy: -114.062343 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -504.375013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.375013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.855981 (E_RNA) where: Base-Base interactions energy: -377.410 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.335 local terms energy: -131.111116 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -611.363787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.363787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.636234 (E_RNA) where: Base-Base interactions energy: -452.730 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.000 local terms energy: -158.906382 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -616.975899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.975899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.377537 (E_RNA) where: Base-Base interactions energy: -450.304 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.000 local terms energy: -167.969032 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -608.302604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.302604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.465720 (E_RNA) where: Base-Base interactions energy: -448.598 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.003 local terms energy: -162.816666 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -592.948173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150570 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.211 local terms energy: -157.656205 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -26.197 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: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -558.780348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.780348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.279656 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.318 local terms energy: -133.730917 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -555.107484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.107484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657174 (E_RNA) where: Base-Base interactions energy: -412.867 where: short stacking energy: -147.840 Base-Backbone interact. energy: 0.645 local terms energy: -143.434960 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -41.663 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -548.609897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342812 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -156.268 Base-Backbone interact. energy: 2.170 local terms energy: -136.129323 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -38.652 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: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -508.214897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.214897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.289480 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -144.054 Base-Backbone interact. energy: 2.429 local terms energy: -128.920320 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -537.160783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.160783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.251504 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -143.624 Base-Backbone interact. energy: 2.176 local terms energy: -140.121252 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -42.443 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -482.327268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.327268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.357574 (E_RNA) where: Base-Base interactions energy: -366.442 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.664 local terms energy: -120.251738 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -9.390 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -36.291 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -620.119060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.119060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.620079 (E_RNA) where: Base-Base interactions energy: -454.826 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.007 local terms energy: -166.296801 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -607.538660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.538660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897642 (E_RNA) where: Base-Base interactions energy: -444.262 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.122 local terms energy: -163.513690 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -597.855059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.855059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160137 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.002 local terms energy: -156.315627 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -602.859491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.859491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.305540 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.042 local terms energy: -165.258305 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -51.417 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -567.086605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.086605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616557 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -158.939 Base-Backbone interact. energy: 4.109 local terms energy: -142.597360 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -42.757 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -537.399032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.910445 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -151.672 Base-Backbone interact. energy: 0.143 local terms energy: -117.929402 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -34.230 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -539.904589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.904589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.510927 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -151.274 Base-Backbone interact. energy: -1.611 local terms energy: -132.418924 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.180 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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -514.322177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.322177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.610582 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -140.531 Base-Backbone interact. energy: 2.760 local terms energy: -134.256212 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -500.202030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.202030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.379170 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -135.384 Base-Backbone interact. energy: 1.808 local terms energy: -132.374848 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 5.177 (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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -529.679382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.679382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013957 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -151.608 Base-Backbone interact. energy: -1.120 local terms energy: -116.733159 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -616.565924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.565924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.671650 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.001 local terms energy: -172.193539 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.934 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -612.920994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.920994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.115098 (E_RNA) where: Base-Base interactions energy: -447.909 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.518 local terms energy: -164.688691 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -598.941872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.328524 (E_RNA) where: Base-Base interactions energy: -439.364 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.001 local terms energy: -159.963597 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -49.388 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -603.515465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.785212 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -168.783 Base-Backbone interact. energy: 0.067 local terms energy: -162.399765 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -47.714 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -561.609788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.609788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.280884 (E_RNA) where: Base-Base interactions energy: -423.745 where: short stacking energy: -153.177 Base-Backbone interact. energy: 1.353 local terms energy: -141.888606 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -42.651 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -544.434916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.434916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.562648 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.496 local terms energy: -139.169955 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -528.582646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.582646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.654426 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.127 local terms energy: -132.713697 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -39.378 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: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -517.842013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.842013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.073213 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -143.106 Base-Backbone interact. energy: -1.885 local terms energy: -142.258926 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -510.134729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.134729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.679775 (E_RNA) where: Base-Base interactions energy: -389.164 where: short stacking energy: -134.196 Base-Backbone interact. energy: 2.184 local terms energy: -123.699652 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -33.881 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: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -514.070001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.070001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.808292 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -137.201 Base-Backbone interact. energy: -1.261 local terms energy: -139.388737 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -38.783 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -622.428796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.428796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.577743 (E_RNA) where: Base-Base interactions energy: -456.082 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.002 local terms energy: -166.493786 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -615.688436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.688436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.113745 (E_RNA) where: Base-Base interactions energy: -448.065 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.000 local terms energy: -168.048892 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.751 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -600.756647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.756647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184463 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.001 local terms energy: -162.475749 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -605.714156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.714156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.842941 (E_RNA) where: Base-Base interactions energy: -447.996 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.002 local terms energy: -157.845518 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -568.585295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.585295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803115 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.369 local terms energy: -149.812388 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -39.684 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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -534.068828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.068828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.626584 (E_RNA) where: Base-Base interactions energy: -400.234 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.832 local terms energy: -135.560821 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -530.171711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.171711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613506 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -137.369 Base-Backbone interact. energy: 0.161 local terms energy: -137.422934 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -36.625 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -538.701829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.701829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.939837 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -144.864 Base-Backbone interact. energy: 1.585 local terms energy: -143.531987 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -36.189 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: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -508.951129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.951129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.425471 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.057 local terms energy: -135.401022 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -39.233 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -509.197051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.197051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.016277 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -140.691 Base-Backbone interact. energy: 2.007 local terms energy: -125.333767 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -35.805 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -616.055343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.055343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.648651 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.240 local terms energy: -171.987036 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -610.250574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.250574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.351688 (E_RNA) where: Base-Base interactions energy: -450.647 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.000 local terms energy: -159.704741 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.449 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -614.075156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.075156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.085282 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.004 local terms energy: -166.731877 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -601.572619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.572619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.775685 (E_RNA) where: Base-Base interactions energy: -446.103 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.001 local terms energy: -155.671557 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -561.002477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.002477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394002 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.102 local terms energy: -131.114025 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -39.886 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -553.724752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.724752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.802512 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -145.481 Base-Backbone interact. energy: -1.563 local terms energy: -145.225271 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -544.603948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.603948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900372 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -153.486 Base-Backbone interact. energy: 0.602 local terms energy: -128.287806 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -514.725265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.725265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493243 (E_RNA) where: Base-Base interactions energy: -379.840 where: short stacking energy: -137.892 Base-Backbone interact. energy: -0.224 local terms energy: -136.429620 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 1.768 (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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -518.414444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.414444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.470126 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -144.242 Base-Backbone interact. energy: -2.024 local terms energy: -126.661348 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -515.835931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.835931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.119583 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.163 local terms energy: -134.175528 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -39.833 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: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -617.764601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.764601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.877826 (E_RNA) where: Base-Base interactions energy: -448.507 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.003 local terms energy: -169.367888 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.688 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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -606.038696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.038696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485422 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.001 local terms energy: -161.624424 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -605.242267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.496577 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.122 local terms energy: -162.015391 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -591.421756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.421756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873467 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.001 local terms energy: -155.313914 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.757 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -564.924605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.924605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.521661 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.008 local terms energy: -151.036279 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -559.773384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617243 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -155.477 Base-Backbone interact. energy: 1.091 local terms energy: -145.045458 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -538.202337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.202337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.312566 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.917 local terms energy: -137.470617 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -41.007 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: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -526.517037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.081349 (E_RNA) where: Base-Base interactions energy: -384.025 where: short stacking energy: -138.230 Base-Backbone interact. energy: 2.556 local terms energy: -146.612288 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -526.000459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.000459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.110816 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -142.877 Base-Backbone interact. energy: 1.241 local terms energy: -138.216859 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -39.188 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: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -511.849762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.849762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.319500 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.780 local terms energy: -113.268565 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -607.533288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.533288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.738829 (E_RNA) where: Base-Base interactions energy: -449.467 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.000 local terms energy: -160.778067 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -612.245085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.245085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.462002 (E_RNA) where: Base-Base interactions energy: -445.813 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.000 local terms energy: -166.648876 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -51.289 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -603.978398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475971 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -166.565267 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -589.889622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.129670 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.001 local terms energy: -155.958826 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -563.437678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.696427 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.299 local terms energy: -144.481459 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -39.625 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -550.295954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.295954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782632 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -152.364 Base-Backbone interact. energy: 0.414 local terms energy: -143.919442 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -41.129 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -540.696330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.696330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.329447 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.533 local terms energy: -131.957265 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -522.968677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.968677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.219607 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.764 local terms energy: -119.193546 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -526.917756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.917756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.176228 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -147.533 Base-Backbone interact. energy: -1.178 local terms energy: -128.289891 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -520.511369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.511369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.321627 (E_RNA) where: Base-Base interactions energy: -395.023 where: short stacking energy: -145.326 Base-Backbone interact. energy: 7.760 local terms energy: -134.058924 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -612.849884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.849884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.017512 (E_RNA) where: Base-Base interactions energy: -450.378 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.000 local terms energy: -162.639383 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -602.797259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.797259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908568 (E_RNA) where: Base-Base interactions energy: -443.961 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.137 local terms energy: -158.810687 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -602.329360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.329360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.452582 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.000 local terms energy: -161.422726 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -51.425 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -599.918533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.166577 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.078 local terms energy: -162.476359 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -567.793219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.793219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188410 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -151.119 Base-Backbone interact. energy: 0.590 local terms energy: -151.661798 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -546.701749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.701749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.314980 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.407 local terms energy: -136.913554 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -39.496 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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -534.763235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.763235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.551986 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -141.521 Base-Backbone interact. energy: -0.416 local terms energy: -142.130976 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -519.722857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.722857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.147622 (E_RNA) where: Base-Base interactions energy: -377.874 where: short stacking energy: -132.315 Base-Backbone interact. energy: -0.728 local terms energy: -142.545623 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -39.049 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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -535.690324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.690324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847761 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -138.894 Base-Backbone interact. energy: 0.115 local terms energy: -144.297718 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -39.113 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -507.419886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.419886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.005854 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -136.257 Base-Backbone interact. energy: -0.035 local terms energy: -125.291342 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 1.586 (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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -621.441133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.441133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.773936 (E_RNA) where: Base-Base interactions energy: -451.831 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.002 local terms energy: -169.941052 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -51.535 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -601.682467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.682467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043894 (E_RNA) where: Base-Base interactions energy: -445.671 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.001 local terms energy: -156.372002 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -616.273243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.273243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.535794 (E_RNA) where: Base-Base interactions energy: -456.048 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.129 local terms energy: -160.359516 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -602.567564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.567564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891051 (E_RNA) where: Base-Base interactions energy: -445.716 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.000 local terms energy: -158.730980 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -549.262074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.262074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006029 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.160 local terms energy: -137.648158 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -523.518737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.518737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.345871 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.727 local terms energy: -133.677905 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -551.635762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.635762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.104076 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.369 local terms energy: -149.368667 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.872 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -511.085678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.085678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.693079 (E_RNA) where: Base-Base interactions energy: -394.160 where: short stacking energy: -142.767 Base-Backbone interact. energy: 0.782 local terms energy: -125.315597 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 7.607 (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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -516.513074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.513074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339463 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -135.305 Base-Backbone interact. energy: 0.308 local terms energy: -144.730096 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -518.387792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.387792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.269868 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.442 local terms energy: -136.513703 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -609.253055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.253055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342663 (E_RNA) where: Base-Base interactions energy: -445.508 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.002 local terms energy: -163.832897 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.171 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: 426 Temperature: 0.950000 Total energy: -619.528137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.528137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.807272 (E_RNA) where: Base-Base interactions energy: -457.402 where: short stacking energy: -178.759 Base-Backbone interact. energy: -0.000 local terms energy: -162.405088 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -605.905385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.905385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.251268 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.001 local terms energy: -164.900043 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -594.535765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.535765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704063 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.004 local terms energy: -154.592909 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -532.078054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.078054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.867305 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -148.085 Base-Backbone interact. energy: 1.907 local terms energy: -134.593043 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -559.039283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.039283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.957710 (E_RNA) where: Base-Base interactions energy: -423.091 where: short stacking energy: -151.842 Base-Backbone interact. energy: 0.410 local terms energy: -137.277077 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.422 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -547.846567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.846567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.652325 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -144.928 Base-Backbone interact. energy: 1.223 local terms energy: -142.861237 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -515.941270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.941270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106668 (E_RNA) where: Base-Base interactions energy: -386.310 where: short stacking energy: -144.496 Base-Backbone interact. energy: 2.003 local terms energy: -134.800225 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -519.496612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.496612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.304310 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.206 local terms energy: -132.997904 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. 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: -500.695737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.069513 (E_RNA) where: Base-Base interactions energy: -366.145 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.108 local terms energy: -136.816216 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -616.536725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.536725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.607206 (E_RNA) where: Base-Base interactions energy: -454.767 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.630 local terms energy: -161.210215 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -49.421 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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -617.773273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.773273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.307669 (E_RNA) where: Base-Base interactions energy: -452.483 where: short stacking energy: -174.589 Base-Backbone interact. energy: -0.006 local terms energy: -165.819007 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -606.385874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.434536 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.000 local terms energy: -159.961890 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.049 (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: 427 Temperature: 1.050000 Total energy: -595.865501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.865501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512798 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.001 local terms energy: -154.008222 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -527.053462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.053462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.693874 (E_RNA) where: Base-Base interactions energy: -392.266 where: short stacking energy: -145.787 Base-Backbone interact. energy: -2.527 local terms energy: -142.999631 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -545.874921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.643514 (E_RNA) where: Base-Base interactions energy: -405.190 where: short stacking energy: -153.165 Base-Backbone interact. energy: -1.550 local terms energy: -140.903051 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -559.828486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.828486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560257 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -153.807 Base-Backbone interact. energy: 1.801 local terms energy: -146.346329 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -510.375017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.375017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.433451 (E_RNA) where: Base-Base interactions energy: -375.867 where: short stacking energy: -132.096 Base-Backbone interact. energy: 0.144 local terms energy: -136.710039 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -526.060081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.946842 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -151.762 Base-Backbone interact. energy: 2.246 local terms energy: -131.100540 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 2.887 (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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -485.814290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.247822 (E_RNA) where: Base-Base interactions energy: -372.792 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.013 local terms energy: -113.443122 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -621.687410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.687410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.007049 (E_RNA) where: Base-Base interactions energy: -449.205 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.001 local terms energy: -172.801395 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -52.358 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -610.959757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.959757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.094135 (E_RNA) where: Base-Base interactions energy: -446.717 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.002 local terms energy: -164.375300 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.206 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -603.075445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.477694 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.003 local terms energy: -164.837010 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -51.321 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -600.837083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.029790 (E_RNA) where: Base-Base interactions energy: -434.401 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.335 local terms energy: -166.293485 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -555.135693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.737102 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -146.960 Base-Backbone interact. energy: -1.111 local terms energy: -146.858709 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -39.628 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -532.892807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.892807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.037097 (E_RNA) where: Base-Base interactions energy: -398.874 where: short stacking energy: -144.634 Base-Backbone interact. energy: 1.553 local terms energy: -143.466040 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -538.282275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.282275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.501207 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -145.649 Base-Backbone interact. energy: 3.311 local terms energy: -140.567317 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -38.523 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: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -514.238089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.238089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.616720 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.600 local terms energy: -132.727814 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -508.652843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.652843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.100283 (E_RNA) where: Base-Base interactions energy: -382.993 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.428 local terms energy: -126.679495 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -502.987941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.987941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.446663 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -142.797 Base-Backbone interact. energy: 4.551 local terms energy: -114.166143 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -618.833193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.833193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.937504 (E_RNA) where: Base-Base interactions energy: -449.452 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.000 local terms energy: -169.484915 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -612.564764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.564764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.344774 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.041 local terms energy: -168.518637 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -605.934320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.934320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056414 (E_RNA) where: Base-Base interactions energy: -447.717 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.000 local terms energy: -158.339191 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.579 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -608.762554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.762554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.947440 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.003 local terms energy: -164.460592 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -557.713542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480441 (E_RNA) where: Base-Base interactions energy: -413.134 where: short stacking energy: -145.748 Base-Backbone interact. energy: 1.154 local terms energy: -146.499818 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -553.743838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.250818 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -150.694 Base-Backbone interact. energy: -2.292 local terms energy: -142.529785 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -534.582606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.582606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.602854 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -143.077 Base-Backbone interact. energy: -1.015 local terms energy: -136.503867 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -542.597120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.597120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.356758 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -151.510 Base-Backbone interact. energy: 1.160 local terms energy: -138.250041 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -515.872199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.872199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229893 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -132.469 Base-Backbone interact. energy: -1.808 local terms energy: -139.835792 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -499.038096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.038096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.386227 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -137.823 Base-Backbone interact. energy: -1.993 local terms energy: -122.110202 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 4.348 (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: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -617.704702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.704702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.044595 (E_RNA) where: Base-Base interactions energy: -452.877 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.000 local terms energy: -165.168013 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -618.540348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.540348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.852776 (E_RNA) where: Base-Base interactions energy: -446.068 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.001 local terms energy: -172.783365 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -602.246873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523885 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.000 local terms energy: -163.062387 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -50.223 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: 430 Temperature: 1.050000 Total energy: -601.426469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.426469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567385 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.002 local terms energy: -160.107596 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -562.314938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.314938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226928 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -154.956 Base-Backbone interact. energy: 5.831 local terms energy: -147.177229 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -572.312069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.559433 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.337 local terms energy: -148.862542 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -41.462 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -543.300409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.284884 (E_RNA) where: Base-Base interactions energy: -414.268 where: short stacking energy: -155.979 Base-Backbone interact. energy: 1.189 local terms energy: -131.206364 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -39.958 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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -515.231478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.231478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.325407 (E_RNA) where: Base-Base interactions energy: -380.153 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.731 local terms energy: -142.253475 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -517.641138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.641138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.611817 (E_RNA) where: Base-Base interactions energy: -383.912 where: short stacking energy: -140.847 Base-Backbone interact. energy: 1.378 local terms energy: -136.077923 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -493.839167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.839167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.403795 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -127.865 Base-Backbone interact. energy: 0.764 local terms energy: -130.935908 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 3.565 (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: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -618.016493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.016493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.260004 (E_RNA) where: Base-Base interactions energy: -447.346 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.001 local terms energy: -171.711314 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -608.801162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.801162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.923567 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.216 local terms energy: -164.686385 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -48.154 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -608.071460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.071460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.232454 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.001 local terms energy: -164.121023 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -601.010509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.648975 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.074 local terms energy: -162.694333 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -51.652 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -554.310597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.310597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.773958 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -154.102 Base-Backbone interact. energy: -1.041 local terms energy: -139.480064 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 3.463 (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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -568.499021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.499021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.814016 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -155.152 Base-Backbone interact. energy: -1.030 local terms energy: -144.092248 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -535.220209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.220209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.518008 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -141.944 Base-Backbone interact. energy: -2.798 local terms energy: -142.817807 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -532.529407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.116590 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.492 local terms energy: -128.766056 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -511.970015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.970015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.745093 (E_RNA) where: Base-Base interactions energy: -380.614 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.729 local terms energy: -132.401966 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -516.464897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.464897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.108408 (E_RNA) where: Base-Base interactions energy: -390.882 where: short stacking energy: -146.792 Base-Backbone interact. energy: 2.673 local terms energy: -133.899236 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -44.966 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -623.906056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.906056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.120061 (E_RNA) where: Base-Base interactions energy: -453.418 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.292 local terms energy: -170.611882 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -611.670164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.670164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969806 (E_RNA) where: Base-Base interactions energy: -454.438 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.041 local terms energy: -157.490162 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.920 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -614.424458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.424458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.560538 (E_RNA) where: Base-Base interactions energy: -437.916 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.041 local terms energy: -176.603152 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -50.532 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: 432 Temperature: 1.050000 Total energy: -604.922073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.208202 (E_RNA) where: Base-Base interactions energy: -442.934 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.413 local terms energy: -161.861784 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.138 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -562.583096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.583096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140606 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -154.501 Base-Backbone interact. energy: 0.462 local terms energy: -145.928274 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -563.690924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.690924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249496 (E_RNA) where: Base-Base interactions energy: -414.004 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.636 local terms energy: -149.609702 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -524.187216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.187216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161508 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -146.869 Base-Backbone interact. energy: -2.014 local terms energy: -124.755225 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -38.643 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -518.098281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.098281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.760366 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -144.753 Base-Backbone interact. energy: 3.134 local terms energy: -134.991905 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -38.653 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -507.931466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.931466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.379860 (E_RNA) where: Base-Base interactions energy: -384.401 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.156 local terms energy: -127.823426 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -502.360321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.360321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.848783 (E_RNA) where: Base-Base interactions energy: -362.177 where: short stacking energy: -130.412 Base-Backbone interact. energy: -1.139 local terms energy: -140.532821 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -39.639 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -622.050154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.050154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.129102 (E_RNA) where: Base-Base interactions energy: -458.437 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.197 local terms energy: -163.495058 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -618.604290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.604290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.690960 (E_RNA) where: Base-Base interactions energy: -450.638 where: short stacking energy: -174.320 Base-Backbone interact. energy: -0.880 local terms energy: -167.173181 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -52.179 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -603.806014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.270424 (E_RNA) where: Base-Base interactions energy: -436.837 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.280 local terms energy: -167.152905 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -599.771504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.771504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918736 (E_RNA) where: Base-Base interactions energy: -434.823 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.003 local terms energy: -166.789559 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -570.603161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.603161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760495 (E_RNA) where: Base-Base interactions energy: -423.028 where: short stacking energy: -152.218 Base-Backbone interact. energy: -1.138 local terms energy: -146.594034 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -545.663306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.663306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885964 (E_RNA) where: Base-Base interactions energy: -398.878 where: short stacking energy: -137.495 Base-Backbone interact. energy: -0.728 local terms energy: -147.279606 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -531.745737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.745737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.598145 (E_RNA) where: Base-Base interactions energy: -387.632 where: short stacking energy: -139.453 Base-Backbone interact. energy: 1.064 local terms energy: -147.030616 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 1.852 (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: 433 Temperature: 1.250000 Total energy: -515.585768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.585768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.493358 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -132.987 Base-Backbone interact. energy: 0.927 local terms energy: -144.761321 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -523.948468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.948468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.266615 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -141.600 Base-Backbone interact. energy: 2.961 local terms energy: -132.567379 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -497.840407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.840407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.741542 (E_RNA) where: Base-Base interactions energy: -375.290 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.267 local terms energy: -125.183874 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -620.028679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.028679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.496748 (E_RNA) where: Base-Base interactions energy: -448.337 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.001 local terms energy: -172.158692 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -609.798993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.798993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.189802 (E_RNA) where: Base-Base interactions energy: -448.624 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.569 local terms energy: -160.996508 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -48.208 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: 434 Temperature: 1.000000 Total energy: -606.589311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.589311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998998 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.000 local terms energy: -166.191984 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -593.821958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.821958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.932735 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.042 local terms energy: -159.139517 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -548.748767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.748767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.372567 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -149.746 Base-Backbone interact. energy: 3.826 local terms energy: -143.450688 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 1.624 (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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -561.980044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.980044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.256487 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -153.391 Base-Backbone interact. energy: 0.305 local terms energy: -149.464329 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -39.811 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: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -521.024061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.826914 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -140.219 Base-Backbone interact. energy: 0.550 local terms energy: -139.222906 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 2.803 (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: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -524.608027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.608027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.873958 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.465 local terms energy: -126.623379 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -528.542930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.542930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.221951 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -145.593 Base-Backbone interact. energy: 1.250 local terms energy: -136.707236 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -487.377048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.377048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.162479 (E_RNA) where: Base-Base interactions energy: -355.065 where: short stacking energy: -130.048 Base-Backbone interact. energy: 0.991 local terms energy: -136.265857 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -618.906739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.906739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.174027 (E_RNA) where: Base-Base interactions energy: -456.145 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.122 local terms energy: -162.907218 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -612.636388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.636388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.944076 (E_RNA) where: Base-Base interactions energy: -454.916 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.000 local terms energy: -158.027285 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -612.550355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.550355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.921179 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.001 local terms energy: -170.866398 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.158 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: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -603.239962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.239962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475352 (E_RNA) where: Base-Base interactions energy: -447.391 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.001 local terms energy: -156.083897 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -556.528803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211958 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -158.998 Base-Backbone interact. energy: 0.802 local terms energy: -130.493259 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -546.835329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323082 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -148.475 Base-Backbone interact. energy: -1.651 local terms energy: -132.494280 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -41.893 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -535.984817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.984817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.618978 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -142.930 Base-Backbone interact. energy: -1.283 local terms energy: -133.570408 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -39.442 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: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -511.844276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.844276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.211776 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -130.271 Base-Backbone interact. energy: 0.630 local terms energy: -124.810789 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -35.689 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -511.831083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.831083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.770161 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.684 local terms energy: -128.000134 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -495.610383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.610383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.529012 (E_RNA) where: Base-Base interactions energy: -372.977 where: short stacking energy: -135.556 Base-Backbone interact. energy: -1.523 local terms energy: -125.028366 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.658900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.658900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824408 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.001 local terms energy: -164.625066 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.037 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -608.318893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.318893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.789859 (E_RNA) where: Base-Base interactions energy: -451.880 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.000 local terms energy: -156.909391 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.625 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: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -608.195935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.371403 (E_RNA) where: Base-Base interactions energy: -452.603 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.245 local terms energy: -155.523694 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -51.237 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: 436 Temperature: 1.050000 Total energy: -607.424327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.576882 (E_RNA) where: Base-Base interactions energy: -446.362 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.412 local terms energy: -160.803366 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -550.998870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417730 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -149.639 Base-Backbone interact. energy: 0.440 local terms energy: -151.194280 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -544.598799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.598799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129803 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -143.488 Base-Backbone interact. energy: -1.004 local terms energy: -145.736444 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -531.585988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.585988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.265555 (E_RNA) where: Base-Base interactions energy: -400.379 where: short stacking energy: -148.512 Base-Backbone interact. energy: -1.495 local terms energy: -130.391067 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -523.308994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.308994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.184251 (E_RNA) where: Base-Base interactions energy: -395.276 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.195 local terms energy: -129.713130 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -40.729 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: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -523.662365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.662365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.328318 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -142.706 Base-Backbone interact. energy: 5.548 local terms energy: -127.068773 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -39.109 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: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -493.896752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.896752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.489714 (E_RNA) where: Base-Base interactions energy: -385.177 where: short stacking energy: -140.322 Base-Backbone interact. energy: 3.212 local terms energy: -114.113036 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -608.073741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.377148 (E_RNA) where: Base-Base interactions energy: -445.574 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.002 local terms energy: -162.840836 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -605.968383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.968383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.006327 (E_RNA) where: Base-Base interactions energy: -447.605 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.294 local terms energy: -158.107458 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -612.928255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.928255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.984376 (E_RNA) where: Base-Base interactions energy: -449.310 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.000 local terms energy: -163.674393 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -50.733 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: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -571.983131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.983131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191643 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -155.146 Base-Backbone interact. energy: 0.505 local terms energy: -142.301178 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -40.169 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -589.586581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.724568 (E_RNA) where: Base-Base interactions energy: -441.408 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.003 local terms energy: -148.312902 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -50.020 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: 437 Temperature: 1.150000 Total energy: -546.548167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.548167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.039221 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -145.787 Base-Backbone interact. energy: 0.900 local terms energy: -144.181811 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -556.220030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.220030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025504 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -153.180 Base-Backbone interact. energy: 2.769 local terms energy: -139.699862 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -530.034736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.034736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.706176 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -148.005 Base-Backbone interact. energy: 0.103 local terms energy: -127.005765 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -37.029 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: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -520.436840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.436840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.407087 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.661 local terms energy: -123.750749 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -505.679395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.679395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.225926 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -140.100 Base-Backbone interact. energy: 2.421 local terms energy: -131.691477 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -609.222705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.222705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545135 (E_RNA) where: Base-Base interactions energy: -452.931 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.217 local terms energy: -157.191922 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -608.785522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.785522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.865861 (E_RNA) where: Base-Base interactions energy: -454.398 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.124 local terms energy: -154.344014 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.412 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -605.071638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.071638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.407543 (E_RNA) where: Base-Base interactions energy: -453.299 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.127 local terms energy: -151.981687 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.497 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -568.638521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909921 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -151.964 Base-Backbone interact. energy: 1.156 local terms energy: -148.853201 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -591.674801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137848 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.011 local terms energy: -155.384055 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -558.066887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.066887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.342318 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -156.662 Base-Backbone interact. energy: 2.963 local terms energy: -136.143926 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -527.820333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.820333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.961760 (E_RNA) where: Base-Base interactions energy: -400.271 where: short stacking energy: -147.185 Base-Backbone interact. energy: 5.252 local terms energy: -133.942559 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -521.578201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.578201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.619899 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.967 local terms energy: -137.407001 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -522.511684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.511684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.311463 (E_RNA) where: Base-Base interactions energy: -384.503 where: short stacking energy: -140.726 Base-Backbone interact. energy: -1.003 local terms energy: -138.500308 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -517.404600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.404600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.393476 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.060 local terms energy: -139.435174 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -621.295558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.295558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.518749 (E_RNA) where: Base-Base interactions energy: -457.600 where: short stacking energy: -174.028 Base-Backbone interact. energy: -0.002 local terms energy: -163.917310 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.980 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -606.678750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.678750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007631 (E_RNA) where: Base-Base interactions energy: -442.935 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.252 local terms energy: -163.819940 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -605.965417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.965417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.981483 (E_RNA) where: Base-Base interactions energy: -448.749 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.000 local terms energy: -157.232437 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -594.636228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.636228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523612 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.005 local terms energy: -153.640856 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.967 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -558.928403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.928403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120927 (E_RNA) where: Base-Base interactions energy: -411.008 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.995 local terms energy: -147.117764 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -556.753335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.753335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319081 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.657 local terms energy: -141.080701 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -550.441114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.441114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023225 (E_RNA) where: Base-Base interactions energy: -408.848 where: short stacking energy: -150.400 Base-Backbone interact. energy: 0.671 local terms energy: -142.846841 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -41.727 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: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -504.074567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.074567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.569218 (E_RNA) where: Base-Base interactions energy: -377.494 where: short stacking energy: -134.377 Base-Backbone interact. energy: 1.309 local terms energy: -128.384416 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -509.625317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.625317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.113439 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -140.599 Base-Backbone interact. energy: -0.134 local terms energy: -131.728596 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -501.136118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.136118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.058618 (E_RNA) where: Base-Base interactions energy: -381.325 where: short stacking energy: -146.626 Base-Backbone interact. energy: 0.922 local terms energy: -123.655310 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -615.740784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.740784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.035468 (E_RNA) where: Base-Base interactions energy: -449.415 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.490 local terms energy: -166.579766 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -616.171616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.171616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.550189 (E_RNA) where: Base-Base interactions energy: -446.652 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.122 local terms energy: -170.477320 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -601.321843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.321843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.412809 (E_RNA) where: Base-Base interactions energy: -447.736 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.478 local terms energy: -153.199310 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.346 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: 440 Temperature: 1.050000 Total energy: -602.442838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.442838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.759072 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.046 local terms energy: -165.389712 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.092 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -567.922028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.922028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.342135 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -146.229 Base-Backbone interact. energy: 1.240 local terms energy: -149.495185 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -563.174545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.834447 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -150.761 Base-Backbone interact. energy: 1.371 local terms energy: -152.225729 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -38.416 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -537.256755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.256755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.965923 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -147.523 Base-Backbone interact. energy: -0.372 local terms energy: -144.583948 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -523.237665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.237665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834508 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -145.246 Base-Backbone interact. energy: -1.427 local terms energy: -133.738208 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -39.700 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -515.895120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.895120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.450042 (E_RNA) where: Base-Base interactions energy: -390.238 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.719 local terms energy: -131.493087 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -489.479243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.479243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.024840 (E_RNA) where: Base-Base interactions energy: -386.967 where: short stacking energy: -149.493 Base-Backbone interact. energy: 11.128 local terms energy: -116.185754 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -612.045719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.045719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.071389 (E_RNA) where: Base-Base interactions energy: -447.783 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.001 local terms energy: -164.286962 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -52.003 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -600.334231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.334231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710432 (E_RNA) where: Base-Base interactions energy: -454.515 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.001 local terms energy: -146.193720 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -597.871508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.956605 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.001 local terms energy: -161.775433 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -601.145458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273241 (E_RNA) where: Base-Base interactions energy: -442.789 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.001 local terms energy: -158.483907 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -51.333 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: 441 Temperature: 1.100000 Total energy: -564.882980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374387 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -154.778 Base-Backbone interact. energy: 6.608 local terms energy: -151.838985 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -549.865911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.412210 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -147.000 Base-Backbone interact. energy: 2.672 local terms energy: -147.178127 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -543.499561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.499561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.623742 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.466 local terms energy: -135.104491 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -518.628586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.628586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.571211 (E_RNA) where: Base-Base interactions energy: -399.782 where: short stacking energy: -146.715 Base-Backbone interact. energy: 0.614 local terms energy: -120.403448 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -41.551 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -514.131873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.131873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.515143 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.130 local terms energy: -129.837554 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -507.146260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.195252 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.817 local terms energy: -126.850274 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -618.933908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.933908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.208867 (E_RNA) where: Base-Base interactions energy: -452.196 where: short stacking energy: -173.774 Base-Backbone interact. energy: -0.002 local terms energy: -167.009975 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -613.490992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.490992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.657750 (E_RNA) where: Base-Base interactions energy: -443.564 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.001 local terms energy: -170.443187 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -607.999022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.999022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113338 (E_RNA) where: Base-Base interactions energy: -451.519 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.212 local terms energy: -156.382027 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -48.882 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -604.051244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.051244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.621491 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.001 local terms energy: -160.240499 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -553.122405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.122405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.867775 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.402 local terms energy: -142.087782 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -551.938139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.938139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.221451 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -148.163 Base-Backbone interact. energy: 0.952 local terms energy: -139.638020 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -529.971704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.971704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.260655 (E_RNA) where: Base-Base interactions energy: -398.029 where: short stacking energy: -146.837 Base-Backbone interact. energy: 0.654 local terms energy: -133.885794 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -41.117 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -518.008076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.008076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.713001 (E_RNA) where: Base-Base interactions energy: -383.272 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.361 local terms energy: -139.080378 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -508.682728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.682728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.523989 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -144.737 Base-Backbone interact. energy: 1.137 local terms energy: -109.861978 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -506.350461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.350461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.973050 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -133.784 Base-Backbone interact. energy: 2.948 local terms energy: -135.856894 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -41.059 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -620.257481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.257481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.655354 (E_RNA) where: Base-Base interactions energy: -454.546 where: short stacking energy: -174.796 Base-Backbone interact. energy: -0.239 local terms energy: -166.618088 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.398 (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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -610.087294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.087294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.520841 (E_RNA) where: Base-Base interactions energy: -448.849 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.198 local terms energy: -161.473835 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.665 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: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -601.573346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.573346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.843535 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.001 local terms energy: -163.933884 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -564.075608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.075608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.562783 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -149.508 Base-Backbone interact. energy: 1.002 local terms energy: -143.920030 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -599.403251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.403251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.654737 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.000 local terms energy: -163.843070 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.251 (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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -558.085276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.085276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519788 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.740 local terms energy: -131.399429 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -41.427 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -547.404864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.404864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011596 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.037 local terms energy: -148.373075 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -529.476751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.476751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.215261 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.775 local terms energy: -133.087004 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -40.369 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: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -528.322783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.322783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.536122 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -152.177 Base-Backbone interact. energy: 0.101 local terms energy: -123.617445 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -36.799 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -499.201763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.201763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.901984 (E_RNA) where: Base-Base interactions energy: -380.460 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.379 local terms energy: -122.063293 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -613.860015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.860015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.281517 (E_RNA) where: Base-Base interactions energy: -451.832 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.575 local terms energy: -162.206672 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -613.183220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.183220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.423441 (E_RNA) where: Base-Base interactions energy: -441.770 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.000 local terms energy: -171.652675 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -596.661160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.901890 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -162.579911 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -572.862136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.862136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832340 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -158.823 Base-Backbone interact. energy: 0.127 local terms energy: -145.966658 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -40.704 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -570.410229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906401 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -151.406 Base-Backbone interact. energy: -1.728 local terms energy: -151.549332 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -586.658869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245694 (E_RNA) where: Base-Base interactions energy: -436.425 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.002 local terms energy: -151.289559 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -535.617269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.617269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.089115 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -153.057 Base-Backbone interact. energy: 0.420 local terms energy: -133.566172 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -538.265086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.948913 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -147.588 Base-Backbone interact. energy: 0.051 local terms energy: -139.328018 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -517.302076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.302076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.434093 (E_RNA) where: Base-Base interactions energy: -378.413 where: short stacking energy: -141.693 Base-Backbone interact. energy: 1.830 local terms energy: -141.851637 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -507.350142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.350142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.618186 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -138.723 Base-Backbone interact. energy: -1.004 local terms energy: -126.195917 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -621.797054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.797054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.990914 (E_RNA) where: Base-Base interactions energy: -457.679 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.001 local terms energy: -164.832803 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -615.970417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.970417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.177527 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -175.270 Base-Backbone interact. energy: -0.001 local terms energy: -168.949540 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -603.472186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.472186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698538 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.001 local terms energy: -157.917774 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.907 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -567.191424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554068 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -154.943 Base-Backbone interact. energy: 0.222 local terms energy: -141.133225 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -552.589208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.589208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.031644 (E_RNA) where: Base-Base interactions energy: -416.878 where: short stacking energy: -153.477 Base-Backbone interact. energy: 0.558 local terms energy: -137.711272 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -586.636249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.636249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.025729 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.004 local terms energy: -162.544483 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -531.898266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.898266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.151260 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.450 local terms energy: -130.785696 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -518.841276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.841276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.065785 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -134.636 Base-Backbone interact. energy: 0.268 local terms energy: -135.171776 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 4.225 (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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -525.410195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.410195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.838967 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -150.449 Base-Backbone interact. energy: 4.462 local terms energy: -138.101575 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -506.453166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.453166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.130515 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.335 local terms energy: -130.466125 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -38.865 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -614.485351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.485351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.759996 (E_RNA) where: Base-Base interactions energy: -447.045 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.289 local terms energy: -167.454578 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.275 (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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -605.359575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.359575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640188 (E_RNA) where: Base-Base interactions energy: -444.047 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.000 local terms energy: -161.593244 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.609 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: 446 Temperature: 1.000000 Total energy: -605.197767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.320524 (E_RNA) where: Base-Base interactions energy: -458.698 where: short stacking energy: -175.692 Base-Backbone interact. energy: -0.000 local terms energy: -146.622494 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.637 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -565.543178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.543178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.148618 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -153.327 Base-Backbone interact. energy: 1.320 local terms energy: -139.828021 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -39.712 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: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -587.626897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133259 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.015 local terms energy: -160.978372 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -557.745463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.745463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.411269 (E_RNA) where: Base-Base interactions energy: -412.695 where: short stacking energy: -152.479 Base-Backbone interact. energy: -1.303 local terms energy: -144.412901 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -41.228 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -544.058278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.058278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.489593 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -153.630 Base-Backbone interact. energy: 4.299 local terms energy: -138.992233 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -517.688400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.688400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643709 (E_RNA) where: Base-Base interactions energy: -381.495 where: short stacking energy: -134.842 Base-Backbone interact. energy: 0.760 local terms energy: -138.908776 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -513.366082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.366082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.403029 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.030 local terms energy: -125.768599 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -504.023485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.023485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.713243 (E_RNA) where: Base-Base interactions energy: -379.354 where: short stacking energy: -138.900 Base-Backbone interact. energy: 0.798 local terms energy: -129.157794 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -618.104050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.104050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.216292 (E_RNA) where: Base-Base interactions energy: -454.207 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.004 local terms energy: -164.005297 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.274 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: 447 Temperature: 0.950000 Total energy: -611.728105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.728105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.062714 (E_RNA) where: Base-Base interactions energy: -450.044 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.000 local terms energy: -162.018538 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -598.871128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.030972 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.631 local terms energy: -156.319102 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -48.570 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: 447 Temperature: 1.050000 Total energy: -604.440961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.809475 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.001 local terms energy: -163.247031 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -556.794990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.638817 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -142.755 Base-Backbone interact. energy: 1.453 local terms energy: -146.360111 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -548.016522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.016522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442328 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -148.504 Base-Backbone interact. energy: 0.571 local terms energy: -146.120917 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -40.404 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -534.055954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.055954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.728393 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -145.884 Base-Backbone interact. energy: -0.692 local terms energy: -137.410220 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -513.618863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.618863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562329 (E_RNA) where: Base-Base interactions energy: -388.329 where: short stacking energy: -139.258 Base-Backbone interact. energy: 3.051 local terms energy: -130.754622 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -516.059043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.059043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.768466 (E_RNA) where: Base-Base interactions energy: -383.214 where: short stacking energy: -137.967 Base-Backbone interact. energy: 1.114 local terms energy: -134.668060 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -503.198466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.198466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.661833 (E_RNA) where: Base-Base interactions energy: -381.866 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.770 local terms energy: -123.026234 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -626.858526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.858526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.006421 (E_RNA) where: Base-Base interactions energy: -452.332 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.216 local terms energy: -174.458272 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -616.671482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.671482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.104880 (E_RNA) where: Base-Base interactions energy: -445.860 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.075 local terms energy: -171.170312 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -609.551603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.551603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.934813 (E_RNA) where: Base-Base interactions energy: -451.953 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.010 local terms energy: -157.971526 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -595.463942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.463942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910676 (E_RNA) where: Base-Base interactions energy: -438.212 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.001 local terms energy: -157.697221 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.623 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -560.885760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.370400 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -148.589 Base-Backbone interact. energy: 0.017 local terms energy: -140.729121 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -539.116949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.387060 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -150.581 Base-Backbone interact. energy: 0.382 local terms energy: -134.359691 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -540.144385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.128863 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -149.307 Base-Backbone interact. energy: -1.721 local terms energy: -142.498270 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -42.011 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -520.788505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.788505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.515177 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -145.320 Base-Backbone interact. energy: 1.176 local terms energy: -131.900661 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -504.522340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.245473 (E_RNA) where: Base-Base interactions energy: -384.370 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.334 local terms energy: -122.541441 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -494.202105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.202105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.577082 (E_RNA) where: Base-Base interactions energy: -368.490 where: short stacking energy: -126.708 Base-Backbone interact. energy: 2.934 local terms energy: -130.021497 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -36.229 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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -624.468547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.468547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.698857 (E_RNA) where: Base-Base interactions energy: -459.592 where: short stacking energy: -174.627 Base-Backbone interact. energy: -0.000 local terms energy: -165.107185 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -608.026617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.194027 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.240 local terms energy: -166.615333 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -604.782086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.782086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945001 (E_RNA) where: Base-Base interactions energy: -440.649 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.001 local terms energy: -164.295232 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -591.135104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.135104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535017 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.423 local terms energy: -163.116266 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -548.925575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.925575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.476986 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.590 local terms energy: -137.058709 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.938 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -541.781216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.781216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467411 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -148.941 Base-Backbone interact. energy: 6.409 local terms energy: -137.918313 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -525.518441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.518441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.305706 (E_RNA) where: Base-Base interactions energy: -396.490 where: short stacking energy: -143.023 Base-Backbone interact. energy: -0.664 local terms energy: -129.151749 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -523.530056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.530056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.489837 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.168 local terms energy: -139.384980 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 3.960 (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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -503.625010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.625010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.749222 (E_RNA) where: Base-Base interactions energy: -378.264 where: short stacking energy: -132.878 Base-Backbone interact. energy: 3.358 local terms energy: -132.843259 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 4.124 (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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -479.916984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.916984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.016325 (E_RNA) where: Base-Base interactions energy: -354.515 where: short stacking energy: -124.821 Base-Backbone interact. energy: 2.629 local terms energy: -132.129749 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -619.711173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.711173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.756112 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.575 local terms energy: -169.336226 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -610.484839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.484839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563425 (E_RNA) where: Base-Base interactions energy: -446.482 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.240 local terms energy: -164.714190 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -611.190689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.190689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617444 (E_RNA) where: Base-Base interactions energy: -452.607 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.001 local terms energy: -159.426276 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -604.426902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644866 (E_RNA) where: Base-Base interactions energy: -446.437 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.238 local terms energy: -157.969226 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -48.334 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: 450 Temperature: 1.100000 Total energy: -565.663069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112806 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.479 local terms energy: -142.291955 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -40.716 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -543.502784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.436455 (E_RNA) where: Base-Base interactions energy: -399.086 where: short stacking energy: -138.313 Base-Backbone interact. energy: 0.670 local terms energy: -146.019856 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -538.639452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.639452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.362931 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -154.449 Base-Backbone interact. energy: 0.362 local terms energy: -125.863029 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -38.861 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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -522.870294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.870294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.556121 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -140.049 Base-Backbone interact. energy: 0.484 local terms energy: -128.834973 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -507.682940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.249383 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.919 local terms energy: -127.604101 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -496.604876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.604876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.503364 (E_RNA) where: Base-Base interactions energy: -385.591 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.612 local terms energy: -111.300717 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -36.023 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -623.476320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.476320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.738110 (E_RNA) where: Base-Base interactions energy: -452.687 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.290 local terms energy: -170.761660 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -51.737 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -615.386152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.386152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.537650 (E_RNA) where: Base-Base interactions energy: -446.691 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.038 local terms energy: -168.808804 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -605.082746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.082746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.241429 (E_RNA) where: Base-Base interactions energy: -448.623 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.001 local terms energy: -156.848935 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.159 (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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -599.526072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.625399 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.790225 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -554.921927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893158 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.047 local terms energy: -141.242292 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -551.933134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836065 (E_RNA) where: Base-Base interactions energy: -402.534 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.174 local terms energy: -150.128166 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -523.076685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.076685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.301870 (E_RNA) where: Base-Base interactions energy: -385.545 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.089 local terms energy: -140.668306 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -37.360 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -500.091869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.091869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.587723 (E_RNA) where: Base-Base interactions energy: -372.320 where: short stacking energy: -135.624 Base-Backbone interact. energy: 2.346 local terms energy: -132.613573 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -532.033077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.033077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.481266 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.914 local terms energy: -123.885426 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -497.755636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.755636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.632335 (E_RNA) where: Base-Base interactions energy: -379.317 where: short stacking energy: -141.657 Base-Backbone interact. energy: 3.475 local terms energy: -125.790205 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 3.877 (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: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -614.009214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.009214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.098240 (E_RNA) where: Base-Base interactions energy: -449.941 where: short stacking energy: -175.005 Base-Backbone interact. energy: -0.001 local terms energy: -164.156585 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -49.198 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -611.959048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.959048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.068532 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.003 local terms energy: -166.499876 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -603.939046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.343103 (E_RNA) where: Base-Base interactions energy: -450.150 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.000 local terms energy: -154.193160 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.837 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: 452 Temperature: 1.050000 Total energy: -591.516231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.516231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.872399 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.002 local terms energy: -156.783948 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -563.241012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298520 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.095 local terms energy: -142.265765 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -38.643 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: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -547.604752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.604752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.567177 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -150.172 Base-Backbone interact. energy: -1.967 local terms energy: -145.021338 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -523.162610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.162610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.872557 (E_RNA) where: Base-Base interactions energy: -380.027 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.506 local terms energy: -144.339535 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -529.692664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.692664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.834476 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -147.851 Base-Backbone interact. energy: 1.662 local terms energy: -133.882843 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -510.036504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.414082 (E_RNA) where: Base-Base interactions energy: -378.133 where: short stacking energy: -135.496 Base-Backbone interact. energy: 2.108 local terms energy: -135.388771 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -512.824757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.824757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.672421 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.727 local terms energy: -118.937963 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -618.452939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.452939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.855959 (E_RNA) where: Base-Base interactions energy: -451.284 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.001 local terms energy: -167.570795 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -617.601373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.601373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.911394 (E_RNA) where: Base-Base interactions energy: -450.204 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.001 local terms energy: -167.706519 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -53.259 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: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -597.555986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911248 (E_RNA) where: Base-Base interactions energy: -445.613 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.581 local terms energy: -151.717626 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.975 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: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -602.323014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.529697 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.003 local terms energy: -157.960560 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -551.072451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.072451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.343306 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -148.795 Base-Backbone interact. energy: 0.216 local terms energy: -144.850740 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -38.416 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: 453 Temperature: 1.150000 Total energy: -534.297788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.297788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.203578 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -146.884 Base-Backbone interact. energy: 0.144 local terms energy: -125.613118 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -38.937 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: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -555.479870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.479870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.930409 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -146.661 Base-Backbone interact. energy: 0.942 local terms energy: -142.607011 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -541.323575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.323575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.020741 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -145.392 Base-Backbone interact. energy: -0.282 local terms energy: -131.785728 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -40.486 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: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -515.728146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.728146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.617183 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -142.483 Base-Backbone interact. energy: 0.583 local terms energy: -123.898218 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -38.711 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -512.177767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.177767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.747523 (E_RNA) where: Base-Base interactions energy: -373.633 where: short stacking energy: -137.281 Base-Backbone interact. energy: 1.785 local terms energy: -143.899412 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -617.221019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.221019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.337955 (E_RNA) where: Base-Base interactions energy: -452.302 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.046 local terms energy: -164.990046 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -52.631 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -618.296986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.296986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.604683 (E_RNA) where: Base-Base interactions energy: -456.677 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.001 local terms energy: -161.926837 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -595.482941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.482941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.885773 (E_RNA) where: Base-Base interactions energy: -447.493 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.001 local terms energy: -148.391225 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -599.017322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.017322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741522 (E_RNA) where: Base-Base interactions energy: -442.741 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.003 local terms energy: -156.998116 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -556.910444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.910444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.574247 (E_RNA) where: Base-Base interactions energy: -411.065 where: short stacking energy: -147.576 Base-Backbone interact. energy: -1.090 local terms energy: -145.418914 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -538.457730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.457730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.940183 (E_RNA) where: Base-Base interactions energy: -406.151 where: short stacking energy: -146.032 Base-Backbone interact. energy: 0.580 local terms energy: -133.368833 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -38.188 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: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -536.015764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.015764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.796367 (E_RNA) where: Base-Base interactions energy: -407.908 where: short stacking energy: -143.698 Base-Backbone interact. energy: 4.754 local terms energy: -133.642348 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -38.275 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -529.635499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168549 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.943 local terms energy: -134.563684 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -37.278 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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -518.991645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.105481 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -139.155 Base-Backbone interact. energy: 0.073 local terms energy: -130.420333 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -507.968083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.968083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.360545 (E_RNA) where: Base-Base interactions energy: -373.457 where: short stacking energy: -138.973 Base-Backbone interact. energy: 0.235 local terms energy: -138.138540 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -614.784581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.784581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.905691 (E_RNA) where: Base-Base interactions energy: -449.475 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.158 local terms energy: -165.273040 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.724 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: 455 Temperature: 0.950000 Total energy: -620.189528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.189528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.424722 (E_RNA) where: Base-Base interactions energy: -453.123 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.211 local terms energy: -167.091177 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -604.083673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.398887 (E_RNA) where: Base-Base interactions energy: -450.304 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.001 local terms energy: -154.334987 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -595.872214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.073992 (E_RNA) where: Base-Base interactions energy: -441.785 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.001 local terms energy: -154.288131 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -553.875162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.875162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.830719 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.808 local terms energy: -141.992820 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.924 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: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -553.473133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.067379 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -156.389 Base-Backbone interact. energy: 1.646 local terms energy: -126.401384 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -38.776 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -528.549646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.549646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.678276 (E_RNA) where: Base-Base interactions energy: -393.366 where: short stacking energy: -143.859 Base-Backbone interact. energy: 2.157 local terms energy: -140.469841 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -529.466845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.466845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.292180 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.234 local terms energy: -128.707641 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -40.671 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: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -515.935649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.935649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.090207 (E_RNA) where: Base-Base interactions energy: -382.228 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.343 local terms energy: -137.519719 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -506.089754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.089754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.711769 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -146.938 Base-Backbone interact. energy: 0.008 local terms energy: -117.848327 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -616.425604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.425604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.602860 (E_RNA) where: Base-Base interactions energy: -450.335 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.000 local terms energy: -166.267200 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.321 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: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -613.458797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.458797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.791262 (E_RNA) where: Base-Base interactions energy: -455.653 where: short stacking energy: -176.344 Base-Backbone interact. energy: -0.000 local terms energy: -158.138149 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -614.848228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.848228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.108056 (E_RNA) where: Base-Base interactions energy: -455.248 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.000 local terms energy: -159.859507 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -590.773656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.773656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054608 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.156 local terms energy: -155.473737 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -559.953298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.953298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136680 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -144.479 Base-Backbone interact. energy: 0.587 local terms energy: -153.243277 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -539.533727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.533727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.276238 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -145.638 Base-Backbone interact. energy: 1.849 local terms energy: -141.470795 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -551.692321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.692321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387421 (E_RNA) where: Base-Base interactions energy: -416.616 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.136 local terms energy: -136.468766 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -527.191254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.191254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.198278 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.689 local terms energy: -133.448042 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -39.109 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: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -513.750799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.750799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.019326 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -139.171 Base-Backbone interact. energy: -0.733 local terms energy: -143.480645 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -511.409668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.409668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.340053 (E_RNA) where: Base-Base interactions energy: -383.602 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.512 local terms energy: -128.225491 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -37.190 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: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -617.882918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.882918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.917536 (E_RNA) where: Base-Base interactions energy: -458.586 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.003 local terms energy: -159.567597 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -620.225185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.225185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.543660 (E_RNA) where: Base-Base interactions energy: -454.529 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.000 local terms energy: -166.013811 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.338 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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -595.367320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.655405 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.001 local terms energy: -154.267548 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -545.290093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.721155 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -150.086 Base-Backbone interact. energy: -0.585 local terms energy: -134.759978 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -38.445 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -594.537982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.537982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898655 (E_RNA) where: Base-Base interactions energy: -439.452 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.122 local terms energy: -156.212487 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -544.398986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244219 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.814 local terms energy: -138.597618 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -540.398220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.398220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.249282 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -148.274 Base-Backbone interact. energy: 1.201 local terms energy: -128.612634 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -525.653935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.653935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.777789 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -138.213 Base-Backbone interact. energy: -0.417 local terms energy: -132.091677 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -36.710 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: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -506.467584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.467584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.790637 (E_RNA) where: Base-Base interactions energy: -390.160 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.165 local terms energy: -118.464848 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -504.892189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.892189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675650 (E_RNA) where: Base-Base interactions energy: -383.498 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.826 local terms energy: -122.352073 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -620.023546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.023546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.124011 (E_RNA) where: Base-Base interactions energy: -451.591 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.000 local terms energy: -169.508782 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -611.977238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.977238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.176447 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.001 local terms energy: -164.999443 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -568.781318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.781318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092913 (E_RNA) where: Base-Base interactions energy: -416.953 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.331 local terms energy: -151.808488 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -39.196 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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -599.538586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.538586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999341 (E_RNA) where: Base-Base interactions energy: -444.400 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.001 local terms energy: -155.598363 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.800 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: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -592.543915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.769470 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.001 local terms energy: -159.035194 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -559.450914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.031411 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -154.828 Base-Backbone interact. energy: 0.125 local terms energy: -137.226425 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -542.361701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.916141 (E_RNA) where: Base-Base interactions energy: -406.099 where: short stacking energy: -149.323 Base-Backbone interact. energy: -1.096 local terms energy: -135.720433 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -508.059105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.059105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.035628 (E_RNA) where: Base-Base interactions energy: -366.927 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.970 local terms energy: -141.138632 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -505.878581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.878581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.177902 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -134.427 Base-Backbone interact. energy: 0.301 local terms energy: -129.217049 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -512.128080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.110203 (E_RNA) where: Base-Base interactions energy: -392.604 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.158 local terms energy: -121.348163 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -620.235742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.235742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.429578 (E_RNA) where: Base-Base interactions energy: -453.202 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.002 local terms energy: -167.225470 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -608.613463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.613463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.196579 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.575 local terms energy: -164.407910 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -567.855056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.855056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477582 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.074 local terms energy: -158.368475 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -595.627649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.858168 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.027 local terms energy: -156.293158 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.056 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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -586.928277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320327 (E_RNA) where: Base-Base interactions energy: -438.309 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.001 local terms energy: -149.010696 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.804 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -567.155154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.155154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.064220 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -150.312 Base-Backbone interact. energy: 1.135 local terms energy: -155.272143 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -41.672 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: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -535.900042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.900042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519905 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.341 local terms energy: -136.068592 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -39.689 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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -515.126229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.126229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.557546 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -147.037 Base-Backbone interact. energy: 0.806 local terms energy: -142.735957 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -521.071337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.071337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.460229 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.607 local terms energy: -128.738044 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -509.811657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.811657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.632450 (E_RNA) where: Base-Base interactions energy: -387.705 where: short stacking energy: -144.981 Base-Backbone interact. energy: 1.056 local terms energy: -128.983639 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -619.987153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.987153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.229392 (E_RNA) where: Base-Base interactions energy: -460.408 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.003 local terms energy: -159.818099 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.695 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -607.714289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934587 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.000 local terms energy: -162.959211 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -598.959615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.959615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245203 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -165.522664 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -552.383324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.383324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885094 (E_RNA) where: Base-Base interactions energy: -411.243 where: short stacking energy: -149.159 Base-Backbone interact. energy: 1.912 local terms energy: -144.554291 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -588.538329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873455 (E_RNA) where: Base-Base interactions energy: -431.890 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.002 local terms energy: -156.981395 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.477 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -552.485972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.485972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.784795 (E_RNA) where: Base-Base interactions energy: -409.961 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.690 local terms energy: -143.133526 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -525.361295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.361295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.674845 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -139.435 Base-Backbone interact. energy: -1.164 local terms energy: -144.650737 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -39.171 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: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -545.785370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.785370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.604141 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.379 local terms energy: -128.396506 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -38.694 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: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -515.624508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.624508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.955787 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.744 local terms energy: -131.641060 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -538.524932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.524932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.313931 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -142.523 Base-Backbone interact. energy: -1.338 local terms energy: -148.741162 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -41.169 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -614.635072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.635072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.794702 (E_RNA) where: Base-Base interactions energy: -451.961 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.041 local terms energy: -162.792627 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -52.465 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -621.367948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.367948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.543189 (E_RNA) where: Base-Base interactions energy: -455.020 where: short stacking energy: -173.574 Base-Backbone interact. energy: -0.000 local terms energy: -167.220006 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -602.716019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.904726 (E_RNA) where: Base-Base interactions energy: -454.307 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.002 local terms energy: -148.595813 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -598.020088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208320 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.333 local terms energy: -155.809848 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -551.994824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.994824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391712 (E_RNA) where: Base-Base interactions energy: -406.799 where: short stacking energy: -147.591 Base-Backbone interact. energy: 1.310 local terms energy: -146.902951 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -524.695291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.695291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.923883 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -150.606 Base-Backbone interact. energy: 1.753 local terms energy: -129.882688 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -515.750102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.750102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.202228 (E_RNA) where: Base-Base interactions energy: -386.470 where: short stacking energy: -138.490 Base-Backbone interact. energy: -1.066 local terms energy: -128.666109 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -525.648422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.648422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.164882 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -143.432 Base-Backbone interact. energy: -0.057 local terms energy: -126.151723 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -528.203647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.203647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600871 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -146.352 Base-Backbone interact. energy: -1.931 local terms energy: -126.752185 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -519.660484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.660484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.792366 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.444 local terms energy: -133.282408 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -617.390224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.390224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.680331 (E_RNA) where: Base-Base interactions energy: -455.347 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.280 local terms energy: -162.053676 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.500 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: 462 Temperature: 0.950000 Total energy: -610.192182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.192182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.672054 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.001 local terms energy: -164.453822 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.039 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -606.875901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080631 (E_RNA) where: Base-Base interactions energy: -450.151 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.005 local terms energy: -156.925209 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.050 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: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -602.708689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.708689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887143 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.157 local terms energy: -159.231744 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -553.996540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.996540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.639046 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -150.781 Base-Backbone interact. energy: 1.956 local terms energy: -141.535664 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -534.177073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.177073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.090131 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -142.173 Base-Backbone interact. energy: 0.563 local terms energy: -144.694397 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -533.049931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.049931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.652556 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -144.155 Base-Backbone interact. energy: 1.849 local terms energy: -139.263379 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -537.358428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.358428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.984110 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -148.233 Base-Backbone interact. energy: 0.799 local terms energy: -122.865597 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -507.913450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.913450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.354603 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -149.078 Base-Backbone interact. energy: 2.068 local terms energy: -116.896080 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -39.790 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: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -497.930080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.930080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.996108 (E_RNA) where: Base-Base interactions energy: -369.669 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.599 local terms energy: -129.728237 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -620.630439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.630439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.695568 (E_RNA) where: Base-Base interactions energy: -458.835 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.003 local terms energy: -161.857796 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.994 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -609.705890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.705890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.201481 (E_RNA) where: Base-Base interactions energy: -452.245 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.041 local terms energy: -157.915210 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -601.819716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239225 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.123 local terms energy: -161.532764 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -51.876 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: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -589.299426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578742 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.792 local terms energy: -155.144956 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -48.008 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -549.761767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.761767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.138830 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.500 local terms energy: -150.076097 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -39.536 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: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -542.396682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.396682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.105531 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -148.680 Base-Backbone interact. energy: 3.317 local terms energy: -137.069464 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -527.439717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.323481 (E_RNA) where: Base-Base interactions energy: -387.688 where: short stacking energy: -143.313 Base-Backbone interact. energy: -0.098 local terms energy: -140.536940 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -541.093485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.093485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.938503 (E_RNA) where: Base-Base interactions energy: -394.763 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.612 local terms energy: -147.563502 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 1.845 (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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -498.159362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.159362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.130105 (E_RNA) where: Base-Base interactions energy: -368.371 where: short stacking energy: -129.867 Base-Backbone interact. energy: 0.352 local terms energy: -131.110617 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -510.675805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.675805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.245848 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -138.741 Base-Backbone interact. energy: 0.207 local terms energy: -134.432490 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -38.914 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: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -618.922526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.922526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.993364 (E_RNA) where: Base-Base interactions energy: -456.070 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.002 local terms energy: -162.921568 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -51.092 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -612.481558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.481558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.918674 (E_RNA) where: Base-Base interactions energy: -451.171 where: short stacking energy: -171.860 Base-Backbone interact. energy: -1.412 local terms energy: -160.335413 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -605.453527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.453527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533752 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.001 local terms energy: -163.449516 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -608.687099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.687099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.767897 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.001 local terms energy: -172.528054 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -51.881 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -551.304685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.583295 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -147.185 Base-Backbone interact. energy: 0.411 local terms energy: -142.297092 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -530.612918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925522 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.874 local terms energy: -145.495771 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -37.360 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -543.892659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.892659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.593012 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -156.357 Base-Backbone interact. energy: 0.409 local terms energy: -139.705461 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -39.638 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -518.800645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.800645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.748717 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.045 local terms energy: -124.842685 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -36.429 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: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -520.108641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.108641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.504664 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -143.784 Base-Backbone interact. energy: 4.591 local terms energy: -140.225624 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -490.662311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.662311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.870367 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -132.218 Base-Backbone interact. energy: 2.313 local terms energy: -104.845989 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -38.245 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: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -612.006368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.006368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.205326 (E_RNA) where: Base-Base interactions energy: -460.720 where: short stacking energy: -177.946 Base-Backbone interact. energy: -0.002 local terms energy: -151.482907 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.678 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -611.970818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.970818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325812 (E_RNA) where: Base-Base interactions energy: -447.828 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.002 local terms energy: -164.495905 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -611.427305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.427305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.975235 (E_RNA) where: Base-Base interactions energy: -446.420 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.003 local terms energy: -165.552398 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -599.095282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.095282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252294 (E_RNA) where: Base-Base interactions energy: -446.269 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.001 local terms energy: -153.011471 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -544.251468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.251468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.607903 (E_RNA) where: Base-Base interactions energy: -395.079 where: short stacking energy: -147.631 Base-Backbone interact. energy: 0.945 local terms energy: -151.473208 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -39.235 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -530.594430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.594430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.559622 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.875 local terms energy: -138.836971 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -524.501156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.501156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.586007 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.353 local terms energy: -129.474337 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -514.810583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.810583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.775981 (E_RNA) where: Base-Base interactions energy: -384.295 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.832 local terms energy: -131.648803 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -512.156593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.156593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052186 (E_RNA) where: Base-Base interactions energy: -392.069 where: short stacking energy: -142.092 Base-Backbone interact. energy: -0.440 local terms energy: -122.544058 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 2.896 (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: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -501.064324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.064324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.396044 (E_RNA) where: Base-Base interactions energy: -376.654 where: short stacking energy: -138.676 Base-Backbone interact. energy: -1.078 local terms energy: -125.663385 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -617.368496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.368496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.619231 (E_RNA) where: Base-Base interactions energy: -451.513 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.001 local terms energy: -166.105557 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -611.571582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.571582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.650930 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.001 local terms energy: -165.771646 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.391 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -608.129667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.129667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.274408 (E_RNA) where: Base-Base interactions energy: -447.315 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.001 local terms energy: -160.958608 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -599.084610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170032 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.002 local terms energy: -157.209895 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -545.443169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.443169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.600955 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -144.102 Base-Backbone interact. energy: 0.065 local terms energy: -140.394788 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -41.211 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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -547.779256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.779256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.659058 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -149.261 Base-Backbone interact. energy: 0.580 local terms energy: -138.335486 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -36.795 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: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -537.628783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.628783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.638818 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.458 local terms energy: -131.264707 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -513.941786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.941786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.660868 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.032 local terms energy: -119.661664 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -34.185 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: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -485.736664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.736664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.485734 (E_RNA) where: Base-Base interactions energy: -363.539 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.797 local terms energy: -125.149924 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 3.749 (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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -507.290041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.290041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.370895 (E_RNA) where: Base-Base interactions energy: -389.554 where: short stacking energy: -141.819 Base-Backbone interact. energy: -1.554 local terms energy: -120.263058 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -618.412007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.412007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.572497 (E_RNA) where: Base-Base interactions energy: -456.541 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.588 local terms energy: -161.940408 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -611.674319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.674319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.854381 (E_RNA) where: Base-Base interactions energy: -457.828 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.291 local terms energy: -153.735532 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -603.969131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.080382 (E_RNA) where: Base-Base interactions energy: -447.873 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.042 local terms energy: -156.165647 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -47.606 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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -592.110930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.361761 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.004 local terms energy: -152.605004 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -535.771112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.771112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.835344 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.004 local terms energy: -147.312973 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -39.775 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: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -544.459640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.459640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.250245 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -148.894 Base-Backbone interact. energy: -1.187 local terms energy: -140.914254 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -532.297513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.297513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.000243 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.525 local terms energy: -121.714490 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -508.517552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.517552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.459710 (E_RNA) where: Base-Base interactions energy: -376.406 where: short stacking energy: -131.888 Base-Backbone interact. energy: 0.350 local terms energy: -137.190088 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -490.290430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.787253 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -128.174 Base-Backbone interact. energy: 1.377 local terms energy: -129.984407 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -501.833096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.833096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.917965 (E_RNA) where: Base-Base interactions energy: -376.440 where: short stacking energy: -138.300 Base-Backbone interact. energy: 1.145 local terms energy: -130.623432 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -622.908214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.908214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.998933 (E_RNA) where: Base-Base interactions energy: -452.220 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.041 local terms energy: -172.621730 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -609.901568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.901568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984744 (E_RNA) where: Base-Base interactions energy: -444.430 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.043 local terms energy: -165.512139 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -50.524 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: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -601.445249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.445249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651313 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.001 local terms energy: -161.430380 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -595.366769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.366769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704830 (E_RNA) where: Base-Base interactions energy: -445.556 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.001 local terms energy: -150.147682 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -545.631901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.631901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043363 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -144.602 Base-Backbone interact. energy: -0.680 local terms energy: -143.776837 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -535.292933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.292933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530818 (E_RNA) where: Base-Base interactions energy: -402.426 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.153 local terms energy: -132.951625 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -508.411972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.411972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.219403 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -142.138 Base-Backbone interact. energy: 0.050 local terms energy: -125.018720 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -528.099337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.099337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.709582 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.673 local terms energy: -127.257133 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 1.610 (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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -531.705954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.705954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055813 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.519 local terms energy: -141.167334 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -478.854266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.854266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.496000 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.477 local terms energy: -118.640876 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -619.581157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.581157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.691870 (E_RNA) where: Base-Base interactions energy: -449.298 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.533 local terms energy: -170.500614 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -606.776288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.074835 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.002 local terms energy: -161.871323 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.539 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: 469 Temperature: 1.000000 Total energy: -615.253952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.253952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.332387 (E_RNA) where: Base-Base interactions energy: -446.049 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.001 local terms energy: -169.281718 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -604.984509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.984509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.354998 (E_RNA) where: Base-Base interactions energy: -450.500 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.211 local terms energy: -154.644034 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -552.807704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.807704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.269238 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -153.873 Base-Backbone interact. energy: 0.928 local terms energy: -131.577047 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -545.565111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.565111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.881775 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -147.268 Base-Backbone interact. energy: 0.722 local terms energy: -143.849116 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 2.317 (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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -522.100471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.100471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.400639 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -146.706 Base-Backbone interact. energy: 1.650 local terms energy: -125.905896 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -536.025992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.025992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.508192 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -146.598 Base-Backbone interact. energy: 2.728 local terms energy: -127.854092 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -510.746807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.746807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.767976 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.527 local terms energy: -119.176533 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 3.021 (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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -473.498525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.498525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.740842 (E_RNA) where: Base-Base interactions energy: -344.128 where: short stacking energy: -123.633 Base-Backbone interact. energy: 2.502 local terms energy: -137.115395 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -35.140 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: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -621.939292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.939292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.055491 (E_RNA) where: Base-Base interactions energy: -456.220 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.004 local terms energy: -166.056979 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.938 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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -605.799754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.799754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.973810 (E_RNA) where: Base-Base interactions energy: -445.640 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.001 local terms energy: -160.333383 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -609.949546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.949546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.158862 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.688 local terms energy: -162.922456 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.663 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -598.598720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733873 (E_RNA) where: Base-Base interactions energy: -449.199 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.159 local terms energy: -149.375338 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -50.246 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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -562.360897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.360897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126865 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -151.997 Base-Backbone interact. energy: 0.436 local terms energy: -151.877582 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -540.467178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.467178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621322 (E_RNA) where: Base-Base interactions energy: -385.521 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.427 local terms energy: -155.673183 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -539.999999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.999999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.188348 (E_RNA) where: Base-Base interactions energy: -402.234 where: short stacking energy: -145.525 Base-Backbone interact. energy: 1.319 local terms energy: -140.273439 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -36.770 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: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -528.483544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.483544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.598386 (E_RNA) where: Base-Base interactions energy: -398.275 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.241 local terms energy: -135.082514 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -519.263022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.263022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.606937 (E_RNA) where: Base-Base interactions energy: -381.890 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.931 local terms energy: -141.785652 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -516.118195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.118195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.120627 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.344 local terms energy: -126.565846 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -628.104522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.104522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.104522 (E_RNA) where: Base-Base interactions energy: -457.308 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.002 local terms energy: -172.071909 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -610.428529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.428529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.675890 (E_RNA) where: Base-Base interactions energy: -450.866 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.000 local terms energy: -159.809638 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -601.259031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.259031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.359648 (E_RNA) where: Base-Base interactions energy: -452.758 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.000 local terms energy: -148.601044 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -601.491935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.491935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.684118 (E_RNA) where: Base-Base interactions energy: -433.460 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.278 local terms energy: -167.946257 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -561.001728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.001728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.476586 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -156.730 Base-Backbone interact. energy: 1.390 local terms energy: -146.986595 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -41.362 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: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -525.519756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.523896 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -137.815 Base-Backbone interact. energy: 0.812 local terms energy: -141.424075 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -529.415620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.506805 (E_RNA) where: Base-Base interactions energy: -398.049 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.682 local terms energy: -131.775066 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -40.417 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: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -532.246584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.246584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.111633 (E_RNA) where: Base-Base interactions energy: -387.247 where: short stacking energy: -141.103 Base-Backbone interact. energy: 0.585 local terms energy: -146.449913 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -502.636878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.636878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.053241 (E_RNA) where: Base-Base interactions energy: -372.746 where: short stacking energy: -133.398 Base-Backbone interact. energy: -1.436 local terms energy: -132.872071 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -498.161907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.170857 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -127.987 Base-Backbone interact. energy: -1.306 local terms energy: -122.017907 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -622.547677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.547677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.575747 (E_RNA) where: Base-Base interactions energy: -458.977 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.125 local terms energy: -163.473551 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -613.162511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.162511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.257571 (E_RNA) where: Base-Base interactions energy: -446.248 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.239 local terms energy: -167.755532 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -600.468949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.855545 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.042 local terms energy: -161.043039 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -594.737302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111871 (E_RNA) where: Base-Base interactions energy: -433.492 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.157 local terms energy: -161.682552 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -536.340929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.340929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.959779 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -146.404 Base-Backbone interact. energy: 0.965 local terms energy: -137.033285 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 1.619 (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: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -545.612928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.612928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441595 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.145 local terms energy: -136.063385 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -540.399218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.399218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.742313 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -134.367 Base-Backbone interact. energy: -2.318 local terms energy: -147.083191 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -532.025971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.025971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.588064 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -144.796 Base-Backbone interact. energy: 0.876 local terms energy: -141.639979 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 5.562 (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: 472 Temperature: 1.300000 Total energy: -499.041926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.041926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.850074 (E_RNA) where: Base-Base interactions energy: -379.591 where: short stacking energy: -137.606 Base-Backbone interact. energy: 0.691 local terms energy: -125.950077 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -507.194011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.194011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.187940 (E_RNA) where: Base-Base interactions energy: -389.660 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.821 local terms energy: -118.706442 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -620.653029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.653029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.702624 (E_RNA) where: Base-Base interactions energy: -453.585 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.004 local terms energy: -167.113530 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -612.245441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.245441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.333454 (E_RNA) where: Base-Base interactions energy: -448.326 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.205 local terms energy: -163.802511 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -614.398054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.398054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.516401 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.157 local terms energy: -171.230044 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.978 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -591.570240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994820 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.001 local terms energy: -158.377318 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -50.883 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: 473 Temperature: 1.100000 Total energy: -539.748583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.748583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.912501 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -142.188 Base-Backbone interact. energy: -0.218 local terms energy: -141.550462 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -557.309207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.309207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258575 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -157.633 Base-Backbone interact. energy: 3.639 local terms energy: -141.977281 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -552.136880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.136880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544108 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -146.369 Base-Backbone interact. energy: -1.070 local terms energy: -140.249045 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -35.741 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: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -529.552279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.552279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.051428 (E_RNA) where: Base-Base interactions energy: -393.663 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.589 local terms energy: -135.799842 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -496.826611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.826611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.400785 (E_RNA) where: Base-Base interactions energy: -371.377 where: short stacking energy: -129.943 Base-Backbone interact. energy: -0.405 local terms energy: -128.618184 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 3.574 (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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -510.031193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.031193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.336082 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -144.931 Base-Backbone interact. energy: -1.364 local terms energy: -133.966450 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -620.307545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.307545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.574859 (E_RNA) where: Base-Base interactions energy: -455.181 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.007 local terms energy: -165.387197 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -611.586336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.586336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.659071 (E_RNA) where: Base-Base interactions energy: -452.685 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.001 local terms energy: -160.311566 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -609.758641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.758641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.979212 (E_RNA) where: Base-Base interactions energy: -449.910 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.002 local terms energy: -160.067623 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -593.862951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.862951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.142811 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.003 local terms energy: -152.491962 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -555.298881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931465 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.656 local terms energy: -145.623841 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -539.107039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.107039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.984046 (E_RNA) where: Base-Base interactions energy: -407.467 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.925 local terms energy: -131.591909 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -39.204 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: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -519.574706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.574706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.368386 (E_RNA) where: Base-Base interactions energy: -394.765 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.257 local terms energy: -125.347088 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -519.841671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.841671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.944516 (E_RNA) where: Base-Base interactions energy: -382.700 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.631 local terms energy: -137.614433 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -504.050130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.050130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.885397 (E_RNA) where: Base-Base interactions energy: -383.902 where: short stacking energy: -143.723 Base-Backbone interact. energy: 2.339 local terms energy: -125.321915 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -507.527286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.527286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.866476 (E_RNA) where: Base-Base interactions energy: -371.120 where: short stacking energy: -135.369 Base-Backbone interact. energy: -1.327 local terms energy: -136.419669 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -39.629 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: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -622.615829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.615829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.969858 (E_RNA) where: Base-Base interactions energy: -448.340 where: short stacking energy: -176.374 Base-Backbone interact. energy: -0.003 local terms energy: -174.626901 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -612.593684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.593684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794452 (E_RNA) where: Base-Base interactions energy: -443.888 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.000 local terms energy: -168.906089 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -591.318293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486019 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.003 local terms energy: -156.319216 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -589.964082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177670 (E_RNA) where: Base-Base interactions energy: -442.002 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.001 local terms energy: -148.174681 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -546.543207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.543207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242980 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -148.734 Base-Backbone interact. energy: -2.163 local terms energy: -131.292043 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -39.844 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: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -543.744733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882602 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -147.333 Base-Backbone interact. energy: 2.843 local terms energy: -139.657592 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -40.023 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: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -536.341678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.341678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.320175 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.431 local terms energy: -140.622194 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -38.127 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -522.399072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.139835 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -144.018 Base-Backbone interact. energy: 1.586 local terms energy: -131.911780 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -39.372 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -512.244743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.244743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.804765 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.450 local terms energy: -113.456457 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -511.249664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.249664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.193243 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.835 local terms energy: -134.106823 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -612.208720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.208720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.323310 (E_RNA) where: Base-Base interactions energy: -454.407 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.041 local terms energy: -157.875618 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -47.583 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: 476 Temperature: 0.950000 Total energy: -611.940266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.052208 (E_RNA) where: Base-Base interactions energy: -446.392 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.004 local terms energy: -165.656155 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -589.194172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564117 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.004 local terms energy: -154.549670 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.535 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: 476 Temperature: 1.050000 Total energy: -585.725934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.725934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.992812 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.012 local terms energy: -156.350097 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -549.824758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.824758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.654933 (E_RNA) where: Base-Base interactions energy: -403.591 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.571 local terms energy: -148.493197 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -558.365055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.715247 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -152.018 Base-Backbone interact. energy: -1.241 local terms energy: -141.357805 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -41.217 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -541.930580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.930580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.521593 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.705 local terms energy: -141.824857 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -533.576609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.576609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.019610 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.325 local terms energy: -134.763264 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -39.487 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: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -525.224457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.224457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.925146 (E_RNA) where: Base-Base interactions energy: -392.290 where: short stacking energy: -143.772 Base-Backbone interact. energy: -1.105 local terms energy: -135.530905 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 3.701 (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: 476 Temperature: 1.350000 Total energy: -516.949918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.949918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.773866 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.020 local terms energy: -127.603394 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H36-8b100ab0_01 DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -614.324329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.324329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.391210 (E_RNA) where: Base-Base interactions energy: -451.132 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.125 local terms energy: -163.134227 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -618.481160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.481160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.590924 (E_RNA) where: Base-Base interactions energy: -454.147 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.002 local terms energy: -164.442020 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.991 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -590.331656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.331656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509059 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.002 local terms energy: -156.888197 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -589.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057975 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.001 local terms energy: -157.434940 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -551.409867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.445688 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -151.663 Base-Backbone interact. energy: -1.814 local terms energy: -146.307615 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 4.036 (S_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: 477 Temperature: 1.150000 Total energy: -566.206199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562942 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -155.004 Base-Backbone interact. energy: -1.462 local terms energy: -134.275292 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -543.482896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.482896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.032173 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -145.121 Base-Backbone interact. energy: -0.661 local terms energy: -140.397813 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -38.456 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: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -536.024417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.024417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.190884 (E_RNA) where: Base-Base interactions energy: -404.331 where: short stacking energy: -145.177 Base-Backbone interact. energy: 0.420 local terms energy: -132.279836 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -505.420967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.420967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.200690 (E_RNA) where: Base-Base interactions energy: -377.827 where: short stacking energy: -143.053 Base-Backbone interact. energy: 0.276 local terms energy: -129.649515 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -489.219637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.721596 (E_RNA) where: Base-Base interactions energy: -365.189 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.879 local terms energy: -127.653397 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -620.218062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.218062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.329135 (E_RNA) where: Base-Base interactions energy: -460.047 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.004 local terms energy: -160.277695 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -608.226071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.226071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.387654 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.002 local terms energy: -163.323820 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.536 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: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -601.745846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.745846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301766 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.005 local terms energy: -164.067868 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -585.399982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.399982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871048 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.009 local terms energy: -155.038087 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -569.590091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.445442 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -153.987 Base-Backbone interact. energy: 2.033 local terms energy: -148.353435 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -39.642 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: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -544.323004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.323004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.787505 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -143.884 Base-Backbone interact. energy: 0.100 local terms energy: -147.947072 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -539.096315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.096315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.822564 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -147.254 Base-Backbone interact. energy: 2.464 local terms energy: -138.209608 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -533.407406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.407406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.760387 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.618 local terms energy: -117.785187 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -515.477346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.477346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.275640 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -134.711 Base-Backbone interact. energy: 0.092 local terms energy: -137.637839 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -511.168391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.168391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.105261 (E_RNA) where: Base-Base interactions energy: -380.822 where: short stacking energy: -134.269 Base-Backbone interact. energy: 4.614 local terms energy: -135.897136 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -38.645 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) DONE DONE DONE DONE