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/H16-e15839b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-e15839b8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H16-e15839b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-e15839b8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H16-e15839b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-e15839b8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H16-e15839b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-e15839b8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H16-e15839b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-e15839b8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H16-e15839b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-e15839b8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H16-e15839b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-e15839b8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H16-e15839b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-e15839b8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H16-e15839b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-e15839b8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H16-e15839b8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H16-e15839b8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_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: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -371.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.281106 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.686 local terms energy: -117.898684 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178159 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.597 local terms energy: -93.024421 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (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: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -390.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.272677 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.639 local terms energy: -119.371708 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -415.905544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.905544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774600 (E_RNA) where: Base-Base interactions energy: -299.968 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.049 local terms energy: -130.580040 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -371.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754077 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.865 local terms energy: -118.067484 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -390.739962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.739962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641159 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -107.511 Base-Backbone interact. energy: 0.470 local terms energy: -114.253621 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559204 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.797 local terms energy: -105.145867 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 20.072 (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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -406.403296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339667 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -120.232 Base-Backbone interact. energy: -1.000 local terms energy: -113.386036 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -426.530965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.530965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.460830 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.038 local terms energy: -123.977031 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -412.047400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.657830 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -116.776 Base-Backbone interact. energy: -0.915 local terms energy: -119.545282 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -395.204635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.701811 (E_RNA) where: Base-Base interactions energy: -295.604 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.130 local terms energy: -107.590787 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639037 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.297 local terms energy: -118.850159 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_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: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387528 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.880 local terms energy: -103.308634 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -448.981605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.981605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.014062 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -128.844 Base-Backbone interact. energy: -0.008 local terms energy: -125.212880 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -466.899187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.899187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776171 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.034 local terms energy: -141.394318 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -410.862758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.810581 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.478 local terms energy: -105.973704 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632104 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.080 local terms energy: -107.968023 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_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: 8 Temperature: 1.000000 Total energy: -497.446209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693477 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.659 local terms energy: -140.790228 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 6.247 (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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -377.319277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726684 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -114.523 Base-Backbone interact. energy: 0.148 local terms energy: -100.605800 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -471.188367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.188367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553192 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -133.493 Base-Backbone interact. energy: 0.889 local terms energy: -134.293543 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -397.916222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.311619 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -103.038 Base-Backbone interact. energy: 1.047 local terms energy: -117.534827 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 8.395 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -413.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.149710 (E_RNA) where: Base-Base interactions energy: -325.901 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.386 local terms energy: -109.862991 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 23.014 (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: 8 Temperature: 1.350000 Total energy: -374.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545637 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.051 Base-Backbone interact. energy: 6.348 local terms energy: -109.180122 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -511.410817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613283 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -145.861 Base-Backbone interact. energy: 2.848 local terms energy: -143.217483 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 7.202 (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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -472.638497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588180 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.835 local terms energy: -136.711203 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -397.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226721 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.596 local terms energy: -127.040834 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 18.345 (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: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (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: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -442.438625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.438625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.478348 (E_RNA) where: Base-Base interactions energy: -333.567 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.376 local terms energy: -119.534985 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 11.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -431.588336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.588336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568587 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.455 local terms energy: -130.131916 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 26.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -417.183667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.183667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.209956 (E_RNA) where: Base-Base interactions energy: -303.172 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.415 local terms energy: -119.622872 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 6.026 (S_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: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -528.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435190 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.980 local terms energy: -148.184171 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.062 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: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -481.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778403 (E_RNA) where: Base-Base interactions energy: -351.697 where: short stacking energy: -133.914 Base-Backbone interact. energy: -1.604 local terms energy: -136.477569 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 8.709 (S_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: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -439.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460676 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -128.829 Base-Backbone interact. energy: 0.030 local terms energy: -136.740871 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 21.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -446.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456834 (E_RNA) where: Base-Base interactions energy: -344.545 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.307 local terms energy: -121.604762 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 20.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -428.023723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.023723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.448234 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.672 local terms energy: -114.701250 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 10.425 (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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -461.276900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.276900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959933 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.993 local terms energy: -130.477848 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438983 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.038 local terms energy: -104.230868 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -519.015725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.664751 (E_RNA) where: Base-Base interactions energy: -373.398 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.113 local terms energy: -148.154273 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -37.786 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (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: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_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: 11 Temperature: 1.100000 Total energy: -480.781265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.781265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220522 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -135.207 Base-Backbone interact. energy: -1.041 local terms energy: -130.956795 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -444.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473566 (E_RNA) where: Base-Base interactions energy: -345.656 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.208 local terms energy: -120.608788 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 22.425 (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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -429.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.230632 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -126.220 Base-Backbone interact. energy: 0.684 local terms energy: -121.499266 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 19.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -477.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242244 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.134 local terms energy: -122.285969 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -421.413747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.413747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.844874 (E_RNA) where: Base-Base interactions energy: -309.891 where: short stacking energy: -124.193 Base-Backbone interact. energy: 3.201 local terms energy: -129.155365 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 14.431 (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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -371.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478166 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.044 local terms energy: -122.343748 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -536.914057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.914057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.821185 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -145.680 Base-Backbone interact. energy: 0.115 local terms energy: -148.859349 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -37.289 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: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_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: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369829 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.355 local terms energy: -148.876583 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -479.261758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.261758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713176 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.636 local terms energy: -135.759537 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 9.451 (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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -436.476765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.476765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.496392 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -124.051 Base-Backbone interact. energy: -0.930 local terms energy: -123.786101 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 19.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -504.250249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365456 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.110 local terms energy: -132.431974 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -411.982398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.982398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.412839 (E_RNA) where: Base-Base interactions energy: -294.936 where: short stacking energy: -117.680 Base-Backbone interact. energy: -1.238 local terms energy: -134.238765 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 18.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -405.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.726245 (E_RNA) where: Base-Base interactions energy: -306.153 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.125 local terms energy: -112.448228 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 13.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.077149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655706 (E_RNA) where: Base-Base interactions energy: -275.528 where: short stacking energy: -104.630 Base-Backbone interact. energy: 0.285 local terms energy: -114.412352 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -536.722763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.722763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762414 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -149.162 Base-Backbone interact. energy: 0.475 local terms energy: -156.958437 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 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: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -477.270244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273613 (E_RNA) where: Base-Base interactions energy: -340.323 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.535 local terms energy: -144.725983 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -474.815586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.815586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776280 (E_RNA) where: Base-Base interactions energy: -353.682 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.983 local terms energy: -127.382696 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -497.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264590 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.106 local terms energy: -129.991132 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -425.301937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.301937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.468460 (E_RNA) where: Base-Base interactions energy: -320.989 where: short stacking energy: -122.267 Base-Backbone interact. energy: 0.056 local terms energy: -128.535797 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 24.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -394.579775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.579775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.092080 (E_RNA) where: Base-Base interactions energy: -290.494 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.260 local terms energy: -121.431842 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 17.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -403.865053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.865053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.782043 (E_RNA) where: Base-Base interactions energy: -299.653 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.790 local terms energy: -118.338871 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 14.917 (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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -383.081471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116393 (E_RNA) where: Base-Base interactions energy: -280.324 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.581 local terms energy: -109.211678 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 7.035 (S_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: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -537.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.473285 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -142.263 Base-Backbone interact. energy: 0.707 local terms energy: -154.743116 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -478.445013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.445013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.494174 (E_RNA) where: Base-Base interactions energy: -356.701 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.339 local terms energy: -135.453954 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 14.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -500.453145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.453145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.175735 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.562 local terms energy: -130.553485 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 7.723 (S_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: 14 Temperature: 1.100000 Total energy: -504.373475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823196 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.325 local terms energy: -140.978533 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 6.450 (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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -485.941853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.941853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856985 (E_RNA) where: Base-Base interactions energy: -364.095 where: short stacking energy: -139.895 Base-Backbone interact. energy: -1.584 local terms energy: -126.178019 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -33.562 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: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -423.334240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.334240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.303636 (E_RNA) where: Base-Base interactions energy: -318.073 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.182 local terms energy: -127.003185 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 20.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -425.124032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.124032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.858309 (E_RNA) where: Base-Base interactions energy: -324.798 where: short stacking energy: -122.957 Base-Backbone interact. energy: -1.222 local terms energy: -120.838036 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 21.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -418.677606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.677606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.996153 (E_RNA) where: Base-Base interactions energy: -304.769 where: short stacking energy: -114.368 Base-Backbone interact. energy: 3.422 local terms energy: -125.648825 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -392.490610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.575230 (E_RNA) where: Base-Base interactions energy: -280.361 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.145 local terms energy: -117.068832 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 5.085 (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: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -524.304970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.304970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.213051 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -140.436 Base-Backbone interact. energy: -0.100 local terms energy: -149.726386 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -486.683810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.683810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.634086 (E_RNA) where: Base-Base interactions energy: -358.528 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.720 local terms energy: -135.385509 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -512.389281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.389281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.854727 (E_RNA) where: Base-Base interactions energy: -374.607 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.645 local terms energy: -143.601936 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 6.465 (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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -493.482675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.556422 (E_RNA) where: Base-Base interactions energy: -352.812 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.614 local terms energy: -146.131282 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -480.958237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.581572 (E_RNA) where: Base-Base interactions energy: -351.814 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.732 local terms energy: -131.035502 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -454.504235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.504235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.756622 (E_RNA) where: Base-Base interactions energy: -343.456 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.013 local terms energy: -126.536415 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 14.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -429.553834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.553834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.794484 (E_RNA) where: Base-Base interactions energy: -328.754 where: short stacking energy: -130.011 Base-Backbone interact. energy: -0.585 local terms energy: -126.455360 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 26.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -421.395727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.395727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.209778 (E_RNA) where: Base-Base interactions energy: -314.885 where: short stacking energy: -117.396 Base-Backbone interact. energy: -0.118 local terms energy: -116.206666 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -356.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.339460 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.309 local terms energy: -115.918333 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -547.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931178 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.674 local terms energy: -152.156845 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.983 (S_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: 16 Temperature: 0.950000 Total energy: -524.299213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.299213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.247420 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.098 local terms energy: -142.770975 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -42.013 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: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -505.904518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.904518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.308316 (E_RNA) where: Base-Base interactions energy: -376.619 where: short stacking energy: -149.326 Base-Backbone interact. energy: -0.643 local terms energy: -138.046367 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 9.404 (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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -475.968661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.968661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.501105 (E_RNA) where: Base-Base interactions energy: -350.829 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.573 local terms energy: -132.153702 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -499.764328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.764328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847435 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.211 local terms energy: -130.967363 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -490.403350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476089 (E_RNA) where: Base-Base interactions energy: -361.667 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.411 local terms energy: -134.398084 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -38.878 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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -481.177339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.177339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.862893 (E_RNA) where: Base-Base interactions energy: -364.256 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.013 local terms energy: -130.594264 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 13.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -437.979195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.979195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.484521 (E_RNA) where: Base-Base interactions energy: -331.313 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.587 local terms energy: -136.584410 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 30.505 (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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -428.132863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.132863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.679287 (E_RNA) where: Base-Base interactions energy: -319.722 where: short stacking energy: -124.823 Base-Backbone interact. energy: 0.382 local terms energy: -117.339370 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 8.546 (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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -380.288969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.288969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.886070 (E_RNA) where: Base-Base interactions energy: -283.586 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.021 local terms energy: -106.279305 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 9.597 (S_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: -550.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368584 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.037 local terms energy: -150.949880 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -525.292428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.292428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.489427 (E_RNA) where: Base-Base interactions energy: -388.702 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.063 local terms energy: -137.724653 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -39.706 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -527.508531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.508531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.376051 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.257 local terms energy: -137.063717 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -511.048794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.048794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.744552 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.708 local terms energy: -135.252131 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -471.853823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.853823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.004263 (E_RNA) where: Base-Base interactions energy: -348.621 where: short stacking energy: -138.236 Base-Backbone interact. energy: -1.773 local terms energy: -128.610110 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -487.039972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.722573 (E_RNA) where: Base-Base interactions energy: -363.707 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.192 local terms energy: -126.823979 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -483.749869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.749869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.290838 (E_RNA) where: Base-Base interactions energy: -356.987 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.010 local terms energy: -141.407221 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 10.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -427.397460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.397460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.783800 (E_RNA) where: Base-Base interactions energy: -315.912 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.668 local terms energy: -119.203232 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 8.386 (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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -406.687999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.687999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.698620 (E_RNA) where: Base-Base interactions energy: -315.955 where: short stacking energy: -127.618 Base-Backbone interact. energy: -1.143 local terms energy: -116.600619 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 27.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -393.472157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.648888 (E_RNA) where: Base-Base interactions energy: -282.386 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.587 local terms energy: -120.675196 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -532.253758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.253758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.015099 (E_RNA) where: Base-Base interactions energy: -384.635 where: short stacking energy: -149.150 Base-Backbone interact. energy: 0.480 local terms energy: -149.860220 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.926899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983919 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -154.587 Base-Backbone interact. energy: 2.894 local terms energy: -135.293454 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -530.922526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.922526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512337 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.549 local terms energy: -136.991776 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -40.210 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -511.284454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.284454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.061566 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.286 local terms energy: -128.127916 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -492.842833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.842833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.445477 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.313 local terms energy: -132.352555 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. 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: -447.514494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.514494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.898886 (E_RNA) where: Base-Base interactions energy: -331.305 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.807 local terms energy: -124.341974 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -495.401310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.439937 (E_RNA) where: Base-Base interactions energy: -379.487 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.037 local terms energy: -129.916020 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 14.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -446.249261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.249261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.055263 (E_RNA) where: Base-Base interactions energy: -316.935 where: short stacking energy: -113.868 Base-Backbone interact. energy: -1.440 local terms energy: -130.679705 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -416.369378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.369378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.049188 (E_RNA) where: Base-Base interactions energy: -320.372 where: short stacking energy: -123.560 Base-Backbone interact. energy: -0.681 local terms energy: -123.995871 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 28.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -389.521984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.521984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.835411 (E_RNA) where: Base-Base interactions energy: -282.855 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.189 local terms energy: -116.790887 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -546.109689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.109689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.116552 (E_RNA) where: Base-Base interactions energy: -407.199 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.061 local terms energy: -139.856176 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -39.101 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -534.983369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.983369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.589316 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.382 local terms energy: -132.331470 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -41.067 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -527.106138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442229 (E_RNA) where: Base-Base interactions energy: -374.258 where: short stacking energy: -142.077 Base-Backbone interact. energy: 1.021 local terms energy: -158.205223 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 4.336 (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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -522.078465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.078465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.755144 (E_RNA) where: Base-Base interactions energy: -389.205 where: short stacking energy: -144.357 Base-Backbone interact. energy: -0.208 local terms energy: -136.048970 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -480.505114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.505114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386261 (E_RNA) where: Base-Base interactions energy: -360.385 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.310 local terms energy: -126.691407 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 6.881 (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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -490.092344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.092344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.657213 (E_RNA) where: Base-Base interactions energy: -367.384 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.010 local terms energy: -136.262901 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 13.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -433.852685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.852685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.022671 (E_RNA) where: Base-Base interactions energy: -323.632 where: short stacking energy: -127.947 Base-Backbone interact. energy: -0.845 local terms energy: -118.545408 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -447.828657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.828657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.106203 (E_RNA) where: Base-Base interactions energy: -333.588 where: short stacking energy: -126.443 Base-Backbone interact. energy: -1.051 local terms energy: -117.467347 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 4.278 (S_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: 19 Temperature: 1.300000 Total energy: -420.191087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.191087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.251252 (E_RNA) where: Base-Base interactions energy: -331.021 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.630 local terms energy: -112.599849 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 24.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -381.175441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.175441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.222898 (E_RNA) where: Base-Base interactions energy: -279.550 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.959 local terms energy: -108.660686 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -548.818080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.103913 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.140 local terms energy: -150.921977 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -540.834338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.440294 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -156.153 Base-Backbone interact. energy: -1.262 local terms energy: -152.820472 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -538.657096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.657096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.423411 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -150.872 Base-Backbone interact. energy: -1.682 local terms energy: -147.070170 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -523.589090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.815241 (E_RNA) where: Base-Base interactions energy: -389.726 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.038 local terms energy: -135.051244 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -522.294426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.294426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.738068 (E_RNA) where: Base-Base interactions energy: -397.261 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.048 local terms energy: -138.429203 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 13.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -489.770479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.770479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.115547 (E_RNA) where: Base-Base interactions energy: -358.124 where: short stacking energy: -138.649 Base-Backbone interact. energy: 0.056 local terms energy: -138.047429 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -452.796150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.796150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.424407 (E_RNA) where: Base-Base interactions energy: -345.789 where: short stacking energy: -132.630 Base-Backbone interact. energy: 0.439 local terms energy: -119.073905 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 11.628 (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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -443.661424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.661424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.054888 (E_RNA) where: Base-Base interactions energy: -340.900 where: short stacking energy: -123.256 Base-Backbone interact. energy: -0.524 local terms energy: -110.630032 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 8.393 (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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -382.648144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.648144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.214185 (E_RNA) where: Base-Base interactions energy: -294.636 where: short stacking energy: -97.976 Base-Backbone interact. energy: 3.195 local terms energy: -104.773034 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 13.566 (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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -433.403344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.403344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.342802 (E_RNA) where: Base-Base interactions energy: -332.626 where: short stacking energy: -121.645 Base-Backbone interact. energy: 4.379 local terms energy: -130.095027 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 24.939 (S_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: 21 Temperature: 0.900000 Total energy: -549.854521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.380144 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -155.615 Base-Backbone interact. energy: 0.475 local terms energy: -147.439759 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -540.906790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.906790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.991877 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.251 local terms energy: -151.959977 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -42.559 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -520.268511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.268511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.709191 (E_RNA) where: Base-Base interactions energy: -391.386 where: short stacking energy: -146.713 Base-Backbone interact. energy: -1.069 local terms energy: -129.253997 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -36.105 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: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -529.142044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.142044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.163606 (E_RNA) where: Base-Base interactions energy: -384.655 where: short stacking energy: -143.502 Base-Backbone interact. energy: 0.566 local terms energy: -146.075451 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -38.201 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -520.326574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.326574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.491751 (E_RNA) where: Base-Base interactions energy: -382.648 where: short stacking energy: -142.810 Base-Backbone interact. energy: -0.010 local terms energy: -150.834658 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 13.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -480.191450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.191450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.183947 (E_RNA) where: Base-Base interactions energy: -355.908 where: short stacking energy: -129.443 Base-Backbone interact. energy: 6.358 local terms energy: -139.634593 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -460.916708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.916708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.901794 (E_RNA) where: Base-Base interactions energy: -335.740 where: short stacking energy: -129.392 Base-Backbone interact. energy: -1.004 local terms energy: -132.157637 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -431.378016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.378016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.742005 (E_RNA) where: Base-Base interactions energy: -318.483 where: short stacking energy: -117.867 Base-Backbone interact. energy: -1.300 local terms energy: -120.958922 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -406.802248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.802248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.503006 (E_RNA) where: Base-Base interactions energy: -304.816 where: short stacking energy: -118.266 Base-Backbone interact. energy: -0.404 local terms energy: -116.283058 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 14.701 (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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -408.700643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.700643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.209106 (E_RNA) where: Base-Base interactions energy: -314.751 where: short stacking energy: -120.312 Base-Backbone interact. energy: -1.251 local terms energy: -115.206878 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 22.508 (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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -545.874479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.432889 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.204 local terms energy: -156.564477 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -41.689 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -547.178202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469012 (E_RNA) where: Base-Base interactions energy: -402.654 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.281 local terms energy: -146.533696 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -539.310644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.310644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889484 (E_RNA) where: Base-Base interactions energy: -404.750 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.325 local terms energy: -135.814878 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -530.720034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.720034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422605 (E_RNA) where: Base-Base interactions energy: -388.876 where: short stacking energy: -152.567 Base-Backbone interact. energy: -1.306 local terms energy: -142.240035 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -518.214762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.214762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.180532 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.333 local terms energy: -145.769418 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 13.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -446.568408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.568408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.878995 (E_RNA) where: Base-Base interactions energy: -319.552 where: short stacking energy: -124.716 Base-Backbone interact. energy: 0.563 local terms energy: -136.889910 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. 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: -482.092607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.092607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.599893 (E_RNA) where: Base-Base interactions energy: -364.027 where: short stacking energy: -136.913 Base-Backbone interact. energy: -1.368 local terms energy: -120.204829 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -437.262325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.262325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.967871 (E_RNA) where: Base-Base interactions energy: -318.657 where: short stacking energy: -124.242 Base-Backbone interact. energy: -1.030 local terms energy: -124.281027 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -414.661332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.661332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.201811 (E_RNA) where: Base-Base interactions energy: -322.739 where: short stacking energy: -126.757 Base-Backbone interact. energy: -1.566 local terms energy: -116.896796 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 26.540 (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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -381.117199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.117199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.656618 (E_RNA) where: Base-Base interactions energy: -294.474 where: short stacking energy: -108.274 Base-Backbone interact. energy: 1.060 local terms energy: -99.243530 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 11.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -556.600970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.600970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.818046 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.018 local terms energy: -163.041239 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -544.453046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.453046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.336474 (E_RNA) where: Base-Base interactions energy: -406.484 where: short stacking energy: -154.731 Base-Backbone interact. energy: -1.303 local terms energy: -140.549290 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -42.683 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: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -550.321504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.321504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096779 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.188 local terms energy: -156.287255 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -524.501740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.501740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.377252 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -150.054 Base-Backbone interact. energy: 0.965 local terms energy: -146.840061 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -512.579867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.579867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.515932 (E_RNA) where: Base-Base interactions energy: -377.054 where: short stacking energy: -147.287 Base-Backbone interact. energy: 5.828 local terms energy: -143.290210 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -487.569231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.569231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.506621 (E_RNA) where: Base-Base interactions energy: -359.922 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.673 local terms energy: -134.911444 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -452.367189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.238572 (E_RNA) where: Base-Base interactions energy: -331.956 where: short stacking energy: -130.700 Base-Backbone interact. energy: 0.938 local terms energy: -126.220886 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 4.871 (S_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: 23 Temperature: 1.250000 Total energy: -461.790041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.790041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.180300 (E_RNA) where: Base-Base interactions energy: -352.951 where: short stacking energy: -133.184 Base-Backbone interact. energy: -1.204 local terms energy: -131.025541 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 23.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -436.047394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.047394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.787506 (E_RNA) where: Base-Base interactions energy: -328.165 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.886 local terms energy: -114.735874 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 7.740 (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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -374.106535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.106535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.973684 (E_RNA) where: Base-Base interactions energy: -271.266 where: short stacking energy: -108.024 Base-Backbone interact. energy: 0.695 local terms energy: -112.402460 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -558.644083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.755930 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.001 local terms energy: -147.851178 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -40.285 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: 24 Temperature: 0.950000 Total energy: -542.561868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.561868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.251891 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.951 local terms energy: -142.820174 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -40.885 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -558.505030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.869179 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.155 local terms energy: -148.299243 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -41.460 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -522.480614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.480614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.018437 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.002 local terms energy: -144.181775 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 13.538 (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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -531.957863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.957863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.855530 (E_RNA) where: Base-Base interactions energy: -388.020 where: short stacking energy: -141.044 Base-Backbone interact. energy: 0.309 local terms energy: -145.144224 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -39.031 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: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -495.080485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.080485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.004278 (E_RNA) where: Base-Base interactions energy: -357.223 where: short stacking energy: -138.963 Base-Backbone interact. energy: -1.071 local terms energy: -144.710447 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 7.924 (S_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: 24 Temperature: 1.200000 Total energy: -463.725653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.725653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.447109 (E_RNA) where: Base-Base interactions energy: -351.559 where: short stacking energy: -144.295 Base-Backbone interact. energy: 0.376 local terms energy: -133.263906 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 20.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -438.289731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.289731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.684025 (E_RNA) where: Base-Base interactions energy: -327.183 where: short stacking energy: -117.627 Base-Backbone interact. energy: 0.698 local terms energy: -115.198760 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -404.182299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.182299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.481822 (E_RNA) where: Base-Base interactions energy: -300.844 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.257 local terms energy: -117.381221 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 14.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -385.985552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.985552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.887780 (E_RNA) where: Base-Base interactions energy: -282.845 where: short stacking energy: -108.999 Base-Backbone interact. energy: -1.249 local terms energy: -112.793898 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -558.077509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.077509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176605 (E_RNA) where: Base-Base interactions energy: -410.998 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.280 local terms energy: -146.898834 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -39.938 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -565.726857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.726857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621637 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.355 local terms energy: -156.967495 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -46.217 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: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -549.907436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.907436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.321785 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -152.604 Base-Backbone interact. energy: -1.580 local terms energy: -153.099006 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 4.414 (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: 25 Temperature: 1.050000 Total energy: -539.993956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.993956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754446 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -142.096 Base-Backbone interact. energy: 2.026 local terms energy: -145.139917 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -503.490367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.490367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.223140 (E_RNA) where: Base-Base interactions energy: -369.141 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.234 local terms energy: -147.848364 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 13.733 (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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -484.398067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.398067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.384799 (E_RNA) where: Base-Base interactions energy: -360.348 where: short stacking energy: -128.937 Base-Backbone interact. energy: 1.680 local terms energy: -130.717391 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -33.304 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -480.457718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.457718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.812717 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.871 local terms energy: -131.115291 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 21.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -438.328186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.328186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.417500 (E_RNA) where: Base-Base interactions energy: -327.410 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.063 local terms energy: -113.944312 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -30.007 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: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -413.271660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.271660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.731063 (E_RNA) where: Base-Base interactions energy: -294.712 where: short stacking energy: -118.465 Base-Backbone interact. energy: 0.053 local terms energy: -128.072198 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -355.733552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.733552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.271081 (E_RNA) where: Base-Base interactions energy: -275.067 where: short stacking energy: -97.157 Base-Backbone interact. energy: -1.085 local terms energy: -87.118785 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -560.776657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007232 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.008 local terms energy: -153.420040 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -38.533 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -562.373365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.373365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010294 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.300 local terms energy: -152.506438 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -536.278279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.278279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.539388 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -152.149 Base-Backbone interact. energy: 1.749 local terms energy: -139.650298 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -37.946 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -535.576443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.576443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.232389 (E_RNA) where: Base-Base interactions energy: -386.012 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.405 local terms energy: -150.815862 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -41.074 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -500.108914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.108914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.769800 (E_RNA) where: Base-Base interactions energy: -375.307 where: short stacking energy: -139.354 Base-Backbone interact. energy: -1.320 local terms energy: -130.142625 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -493.019107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.019107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.410131 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.049 local terms energy: -138.450110 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 13.391 (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: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -434.279181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.279181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.062655 (E_RNA) where: Base-Base interactions energy: -318.945 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.008 local terms energy: -119.110463 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -459.889590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.889590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.173587 (E_RNA) where: Base-Base interactions energy: -344.061 where: short stacking energy: -131.608 Base-Backbone interact. energy: -1.448 local terms energy: -133.664721 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 19.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -428.336586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.336586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.519780 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -123.206 Base-Backbone interact. energy: -0.557 local terms energy: -116.919078 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -361.955486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.955486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.449387 (E_RNA) where: Base-Base interactions energy: -257.214 where: short stacking energy: -97.675 Base-Backbone interact. energy: -1.421 local terms energy: -114.814784 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 11.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -563.569796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.569796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328117 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -159.630 Base-Backbone interact. energy: 0.753 local terms energy: -146.755749 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -573.482088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817056 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.255 local terms energy: -150.198760 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 2.335 (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: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -547.517708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997440 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -145.892 Base-Backbone interact. energy: 0.822 local terms energy: -147.144350 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -517.922726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.922726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.578003 (E_RNA) where: Base-Base interactions energy: -393.914 where: short stacking energy: -149.875 Base-Backbone interact. energy: -1.328 local terms energy: -127.335644 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -510.912462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.912462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.879550 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -153.901 Base-Backbone interact. energy: 0.639 local terms energy: -131.966556 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -508.580604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.580604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.493390 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.008 local terms energy: -145.539294 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 12.913 (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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -457.530128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.530128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.311522 (E_RNA) where: Base-Base interactions energy: -329.719 where: short stacking energy: -117.248 Base-Backbone interact. energy: -0.323 local terms energy: -129.382104 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -458.976190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.976190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.424873 (E_RNA) where: Base-Base interactions energy: -354.210 where: short stacking energy: -137.795 Base-Backbone interact. energy: -0.855 local terms energy: -128.359855 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 24.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -437.142545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.142545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.627813 (E_RNA) where: Base-Base interactions energy: -307.592 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.040 local terms energy: -137.995794 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -379.425235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.425235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.997786 (E_RNA) where: Base-Base interactions energy: -272.132 where: short stacking energy: -104.567 Base-Backbone interact. energy: -1.068 local terms energy: -113.798022 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -568.571612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.277037 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.333 local terms energy: -158.726959 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -43.262 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -559.023544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.023544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459174 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.012 local terms energy: -155.051299 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -44.318 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: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -541.862179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427132 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -151.163 Base-Backbone interact. energy: 0.236 local terms energy: -144.483859 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -40.352 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -523.197015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.197015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.331558 (E_RNA) where: Base-Base interactions energy: -385.565 where: short stacking energy: -143.791 Base-Backbone interact. energy: 0.717 local terms energy: -139.483441 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -506.097990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.097990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168151 (E_RNA) where: Base-Base interactions energy: -368.766 where: short stacking energy: -140.270 Base-Backbone interact. energy: -1.279 local terms energy: -142.122547 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -502.900536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.900536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.203635 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.098 local terms energy: -137.165348 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -469.543534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.543534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.720344 (E_RNA) where: Base-Base interactions energy: -360.553 where: short stacking energy: -143.454 Base-Backbone interact. energy: 1.400 local terms energy: -132.567175 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 22.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -433.906558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.906558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.382810 (E_RNA) where: Base-Base interactions energy: -314.024 where: short stacking energy: -114.791 Base-Backbone interact. energy: -2.936 local terms energy: -123.909375 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -432.139694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.139694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.349328 (E_RNA) where: Base-Base interactions energy: -322.436 where: short stacking energy: -117.659 Base-Backbone interact. energy: -1.635 local terms energy: -113.278749 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -369.877781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.877781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.214104 (E_RNA) where: Base-Base interactions energy: -268.831 where: short stacking energy: -89.346 Base-Backbone interact. energy: 0.114 local terms energy: -109.497171 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -574.247003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.247003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.680089 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.199 local terms energy: -157.972710 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -551.680765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.680765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.832637 (E_RNA) where: Base-Base interactions energy: -400.402 where: short stacking energy: -143.554 Base-Backbone interact. energy: 0.460 local terms energy: -151.891178 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -556.088024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.088024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752811 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.002 local terms energy: -157.851332 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -506.539573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.539573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.104621 (E_RNA) where: Base-Base interactions energy: -369.302 where: short stacking energy: -140.090 Base-Backbone interact. energy: 0.940 local terms energy: -142.742090 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -522.352235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.352235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.233348 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -143.270 Base-Backbone interact. energy: 0.979 local terms energy: -133.023049 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -41.513 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -511.752697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.752697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.111649 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -144.093 Base-Backbone interact. energy: -0.003 local terms energy: -150.644005 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 12.359 (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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -464.833635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.833635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.477090 (E_RNA) where: Base-Base interactions energy: -357.431 where: short stacking energy: -133.355 Base-Backbone interact. energy: -1.517 local terms energy: -126.528511 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 20.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -451.615690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.615690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.696944 (E_RNA) where: Base-Base interactions energy: -333.570 where: short stacking energy: -128.897 Base-Backbone interact. energy: -0.214 local terms energy: -131.559835 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 13.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -429.218655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.218655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.683982 (E_RNA) where: Base-Base interactions energy: -327.726 where: short stacking energy: -114.834 Base-Backbone interact. energy: 4.743 local terms energy: -111.700541 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -363.541311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.541311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.820985 (E_RNA) where: Base-Base interactions energy: -264.504 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.250 local terms energy: -108.067078 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -555.413105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.643939 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.049 local terms energy: -153.824709 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -565.484181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.484181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563378 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.290 local terms energy: -142.209397 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -555.775013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.775013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.434508 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.009 local terms energy: -141.180330 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -41.573 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -503.659662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.659662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.657548 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -129.713 Base-Backbone interact. energy: -1.540 local terms energy: -138.441762 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -516.613981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.613981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.014129 (E_RNA) where: Base-Base interactions energy: -383.385 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.307 local terms energy: -137.322498 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -510.911175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.911175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.472862 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.008 local terms energy: -139.908303 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 12.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -466.044325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.044325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.633521 (E_RNA) where: Base-Base interactions energy: -354.420 where: short stacking energy: -142.507 Base-Backbone interact. energy: -1.617 local terms energy: -134.596394 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 24.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -447.090087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.090087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.935103 (E_RNA) where: Base-Base interactions energy: -334.022 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.938 local terms energy: -117.974312 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 5.845 (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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -424.489557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.489557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.497916 (E_RNA) where: Base-Base interactions energy: -306.682 where: short stacking energy: -116.419 Base-Backbone interact. energy: 5.504 local terms energy: -131.319841 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -361.216758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.216758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.724093 (E_RNA) where: Base-Base interactions energy: -263.297 where: short stacking energy: -103.990 Base-Backbone interact. energy: 0.020 local terms energy: -107.447276 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 9.507 (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: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -560.213809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.213809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.836187 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -150.605 Base-Backbone interact. energy: 1.117 local terms energy: -158.036726 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -581.015850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.015850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581583 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.275 local terms energy: -157.757556 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -558.039035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.276164 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.230 local terms energy: -149.349769 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -525.760681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.760681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.791940 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.688 local terms energy: -138.032684 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -513.929050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.929050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.709619 (E_RNA) where: Base-Base interactions energy: -383.375 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.970 local terms energy: -133.722719 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -468.774051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.774051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.973938 (E_RNA) where: Base-Base interactions energy: -352.667 where: short stacking energy: -143.952 Base-Backbone interact. energy: -2.147 local terms energy: -135.159799 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 21.200 (S_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: 31 Temperature: 1.200000 Total energy: -504.645815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.110851 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -152.909 Base-Backbone interact. energy: -0.017 local terms energy: -140.325704 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 12.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -447.846990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.846990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.946413 (E_RNA) where: Base-Base interactions energy: -338.140 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.551 local terms energy: -116.255214 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -418.420119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.420119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.062720 (E_RNA) where: Base-Base interactions energy: -309.121 where: short stacking energy: -112.511 Base-Backbone interact. energy: 0.427 local terms energy: -115.491865 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -352.708587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.708587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.369237 (E_RNA) where: Base-Base interactions energy: -249.157 where: short stacking energy: -98.258 Base-Backbone interact. energy: 1.356 local terms energy: -113.567909 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 8.661 (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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -581.531627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.531627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.736946 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.200 local terms energy: -149.517545 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -558.422933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.975277 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -150.758 Base-Backbone interact. energy: 0.636 local terms energy: -155.639269 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -564.259784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.502750 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.009 local terms energy: -152.733238 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -532.274246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.274246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.686013 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.320 local terms energy: -137.604496 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -523.694607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.694607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944026 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -139.920 Base-Backbone interact. energy: 0.811 local terms energy: -144.317579 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -39.714 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -467.918973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.918973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.084827 (E_RNA) where: Base-Base interactions energy: -356.513 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.340 local terms energy: -132.231472 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 21.166 (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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -510.507693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.507693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.972832 (E_RNA) where: Base-Base interactions energy: -377.997 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.006 local terms energy: -144.970177 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 12.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -447.510554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.510554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.605083 (E_RNA) where: Base-Base interactions energy: -337.799 where: short stacking energy: -121.369 Base-Backbone interact. energy: -2.168 local terms energy: -113.637880 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 6.095 (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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -410.293627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.293627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.933943 (E_RNA) where: Base-Base interactions energy: -296.448 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.434 local terms energy: -118.797979 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -404.676308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.676308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.007042 (E_RNA) where: Base-Base interactions energy: -304.266 where: short stacking energy: -115.057 Base-Backbone interact. energy: 0.163 local terms energy: -106.903847 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -588.378922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.433195 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -161.641 Base-Backbone interact. energy: 1.070 local terms energy: -154.392726 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -44.759 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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -558.473489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.473489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.010532 (E_RNA) where: Base-Base interactions energy: -406.795 where: short stacking energy: -149.736 Base-Backbone interact. energy: 0.274 local terms energy: -152.489095 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -39.495 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: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -551.250399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.250399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.471570 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.026 local terms energy: -141.735798 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -524.182868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.182868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.579878 (E_RNA) where: Base-Base interactions energy: -382.998 where: short stacking energy: -141.807 Base-Backbone interact. energy: -0.088 local terms energy: -143.916876 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -520.028024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.028024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.670714 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -142.531 Base-Backbone interact. energy: 1.636 local terms energy: -139.313560 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 5.643 (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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -513.307508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.307508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.742240 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.099 local terms energy: -138.084574 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 14.435 (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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -481.842122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.842122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.047456 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.737 local terms energy: -132.839672 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 21.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -448.022448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.022448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330630 (E_RNA) where: Base-Base interactions energy: -336.012 where: short stacking energy: -131.665 Base-Backbone interact. energy: -1.858 local terms energy: -123.460980 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 13.308 (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: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -399.026899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.026899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.721099 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -100.709 Base-Backbone interact. energy: 2.355 local terms energy: -124.068264 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -411.070665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.070665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.846341 (E_RNA) where: Base-Base interactions energy: -320.028 where: short stacking energy: -124.906 Base-Backbone interact. energy: -0.044 local terms energy: -96.773810 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -565.916946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.916946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122447 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.151 local terms energy: -160.601962 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -581.344833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.540587 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -159.118 Base-Backbone interact. energy: -1.121 local terms energy: -154.888388 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -531.377164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.377164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.991959 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.553 local terms energy: -139.770047 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -545.464828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.464828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.899210 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.017 local terms energy: -133.713957 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -521.197089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.197089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.136365 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -142.778 Base-Backbone interact. energy: 0.112 local terms energy: -143.217174 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 6.939 (S_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: 34 Temperature: 1.150000 Total energy: -512.208245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.208245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.553583 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.023 local terms energy: -135.869054 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 13.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -478.482315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.482315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.679088 (E_RNA) where: Base-Base interactions energy: -368.360 where: short stacking energy: -136.671 Base-Backbone interact. energy: 1.957 local terms energy: -134.276101 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 22.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -445.476648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.476648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.879161 (E_RNA) where: Base-Base interactions energy: -325.578 where: short stacking energy: -119.832 Base-Backbone interact. energy: -1.648 local terms energy: -128.653674 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 10.403 (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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -429.131159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.131159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.353472 (E_RNA) where: Base-Base interactions energy: -316.154 where: short stacking energy: -118.029 Base-Backbone interact. energy: 1.978 local terms energy: -120.086813 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -417.933997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.933997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.011891 (E_RNA) where: Base-Base interactions energy: -313.722 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.613 local terms energy: -112.719029 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -577.045089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.045089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400118 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -161.524 Base-Backbone interact. energy: 4.577 local terms energy: -159.827156 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -42.645 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -583.285898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.285898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404780 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.637 local terms energy: -157.556581 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -546.958108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.958108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.386155 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.865 local terms energy: -148.099880 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -532.975819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.975819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.194606 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.751 local terms energy: -139.282001 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -548.333874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.870951 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.006 local terms energy: -144.824775 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -472.216539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.216539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.758150 (E_RNA) where: Base-Base interactions energy: -378.370 where: short stacking energy: -139.051 Base-Backbone interact. energy: -0.634 local terms energy: -110.754863 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -9.883 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 17.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -513.191802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.573129 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.352 local terms energy: -137.078503 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 20.381 (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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -440.393586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.393586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.247596 (E_RNA) where: Base-Base interactions energy: -319.633 where: short stacking energy: -119.542 Base-Backbone interact. energy: 0.461 local terms energy: -126.075499 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -443.223709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.223709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.581064 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -127.233 Base-Backbone interact. energy: -1.958 local terms energy: -115.467183 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -449.900900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.900900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.221633 (E_RNA) where: Base-Base interactions energy: -327.404 where: short stacking energy: -118.886 Base-Backbone interact. energy: -2.344 local terms energy: -126.473505 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -588.391611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.710503 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.773 local terms energy: -160.000811 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -556.838420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.062170 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -151.952 Base-Backbone interact. energy: 2.615 local terms energy: -149.759995 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -542.762668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.762668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760919 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.069 local terms energy: -143.522565 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 1.998 (S_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: 36 Temperature: 1.050000 Total energy: -535.851231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.851231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.114176 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -150.128 Base-Backbone interact. energy: -1.504 local terms energy: -133.935896 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 3.263 (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: 36 Temperature: 1.100000 Total energy: -544.662616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.662616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.002148 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.100 local terms energy: -129.366853 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -463.502294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.502294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.380259 (E_RNA) where: Base-Base interactions energy: -358.606 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.569 local terms energy: -125.204637 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 20.878 (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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -515.751060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.751060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.520926 (E_RNA) where: Base-Base interactions energy: -383.374 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.101 local terms energy: -153.520860 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 18.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -445.615936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.615936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.371008 (E_RNA) where: Base-Base interactions energy: -325.428 where: short stacking energy: -127.653 Base-Backbone interact. energy: -0.008 local terms energy: -124.935131 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -467.998634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.986546 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -130.195 Base-Backbone interact. energy: -0.351 local terms energy: -137.387208 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 10.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -423.129605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.129605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.602599 (E_RNA) where: Base-Base interactions energy: -323.571 where: short stacking energy: -120.064 Base-Backbone interact. energy: -0.803 local terms energy: -109.233524 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 10.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -595.001347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.173549 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.406 local terms energy: -161.250951 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -562.011982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.011982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.924791 (E_RNA) where: Base-Base interactions energy: -406.891 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.580 local terms energy: -155.453082 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -39.207 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -537.677025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.677025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.355036 (E_RNA) where: Base-Base interactions energy: -391.621 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.354 local terms energy: -148.379981 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -41.394 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -540.660890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.660890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.052754 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.393 local terms energy: -135.912524 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -515.098550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.098550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.615140 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.830 local terms energy: -140.655745 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -511.793361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.793361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.248819 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.032 local terms energy: -141.545182 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 15.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -468.799366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.799366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.719381 (E_RNA) where: Base-Base interactions energy: -353.743 where: short stacking energy: -141.957 Base-Backbone interact. energy: -0.232 local terms energy: -132.744543 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 17.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -467.103708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.103708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.933881 (E_RNA) where: Base-Base interactions energy: -343.110 where: short stacking energy: -131.971 Base-Backbone interact. energy: -1.008 local terms energy: -136.816512 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 13.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -433.672057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.672057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.123309 (E_RNA) where: Base-Base interactions energy: -313.979 where: short stacking energy: -120.950 Base-Backbone interact. energy: 0.045 local terms energy: -124.189744 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -415.075899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.075899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.201213 (E_RNA) where: Base-Base interactions energy: -300.919 where: short stacking energy: -104.206 Base-Backbone interact. energy: 1.332 local terms energy: -126.613528 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -586.857251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.857251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014704 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.067 local terms energy: -160.515899 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -561.254670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.589524 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -152.677 Base-Backbone interact. energy: 0.911 local terms energy: -152.912028 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -561.148419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.148419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674247 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.235 local terms energy: -151.098046 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -532.394458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.394458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.699567 (E_RNA) where: Base-Base interactions energy: -384.093 where: short stacking energy: -148.385 Base-Backbone interact. energy: 0.016 local terms energy: -151.622929 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 3.305 (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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -518.563715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.563715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.174565 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -147.594 Base-Backbone interact. energy: -0.001 local terms energy: -155.315858 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 15.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -519.214680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.214680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.745678 (E_RNA) where: Base-Base interactions energy: -383.700 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.751 local terms energy: -137.294413 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 2.531 (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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -469.408694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.408694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.794746 (E_RNA) where: Base-Base interactions energy: -355.436 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.262 local terms energy: -121.096462 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 7.386 (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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -466.036484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.036484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.766905 (E_RNA) where: Base-Base interactions energy: -357.914 where: short stacking energy: -128.975 Base-Backbone interact. energy: -1.048 local terms energy: -125.804795 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 18.730 (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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -412.040819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.040819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.233153 (E_RNA) where: Base-Base interactions energy: -302.269 where: short stacking energy: -119.430 Base-Backbone interact. energy: -1.046 local terms energy: -120.918282 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 12.192 (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: 38 Temperature: 1.350000 Total energy: -422.674706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.674706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.020886 (E_RNA) where: Base-Base interactions energy: -307.060 where: short stacking energy: -101.212 Base-Backbone interact. energy: -0.216 local terms energy: -121.744876 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -591.798337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.798337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998468 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.115 local terms energy: -164.431782 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -564.840024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060214 (E_RNA) where: Base-Base interactions energy: -417.737 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.065 local terms energy: -147.258229 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -40.004 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: 39 Temperature: 1.000000 Total energy: -554.005365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.546458 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -151.744 Base-Backbone interact. energy: 0.163 local terms energy: -147.685646 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -525.745959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.745959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.752907 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.123 local terms energy: -148.184927 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 15.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -530.389383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.389383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.964608 (E_RNA) where: Base-Base interactions energy: -393.731 where: short stacking energy: -149.864 Base-Backbone interact. energy: 2.869 local terms energy: -141.102907 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -527.045815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.009966 (E_RNA) where: Base-Base interactions energy: -381.570 where: short stacking energy: -144.207 Base-Backbone interact. energy: -1.227 local terms energy: -149.371433 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -468.129114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.129114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.444884 (E_RNA) where: Base-Base interactions energy: -341.879 where: short stacking energy: -135.881 Base-Backbone interact. energy: 0.483 local terms energy: -135.048812 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -466.344578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.344578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.425456 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -135.966 Base-Backbone interact. energy: -1.814 local terms energy: -118.798274 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 24.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -410.319681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.319681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.692886 (E_RNA) where: Base-Base interactions energy: -302.923 where: short stacking energy: -111.368 Base-Backbone interact. energy: -1.849 local terms energy: -114.920166 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -399.970459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.970459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.364068 (E_RNA) where: Base-Base interactions energy: -293.710 where: short stacking energy: -99.238 Base-Backbone interact. energy: 0.034 local terms energy: -110.687600 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -572.182051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.517407 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.224 local terms energy: -151.546985 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -585.385139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.636395 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.305 local terms energy: -161.035281 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -540.124533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.124533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.963628 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.002 local terms energy: -152.539174 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 16.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -550.015207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.092656 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -155.636 Base-Backbone interact. energy: 1.155 local terms energy: -134.681591 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -537.896461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.365301 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.626 local terms energy: -134.180947 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -517.263977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.263977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.799365 (E_RNA) where: Base-Base interactions energy: -382.809 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.403 local terms energy: -137.587331 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -472.868925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.868925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.448848 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -138.418 Base-Backbone interact. energy: 0.098 local terms energy: -132.977344 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 24.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -470.379767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.379767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.686786 (E_RNA) where: Base-Base interactions energy: -340.380 where: short stacking energy: -127.253 Base-Backbone interact. energy: 0.942 local terms energy: -139.248240 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -433.862246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.862246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.079821 (E_RNA) where: Base-Base interactions energy: -317.310 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.247 local terms energy: -121.523392 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -404.364936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.364936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.594355 (E_RNA) where: Base-Base interactions energy: -308.417 where: short stacking energy: -124.940 Base-Backbone interact. energy: 4.825 local terms energy: -112.242698 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -571.396637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.396637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516606 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.326 local terms energy: -150.555292 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -578.286241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.286241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619674 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.803 local terms energy: -158.951538 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -46.707 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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -539.666094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.666094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085538 (E_RNA) where: Base-Base interactions energy: -388.636 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.027 local terms energy: -167.194388 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 14.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -564.039526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.065130 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.523 local terms energy: -144.831338 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -44.760 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: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -540.519987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.519987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.879496 (E_RNA) where: Base-Base interactions energy: -404.212 where: short stacking energy: -147.377 Base-Backbone interact. energy: 2.629 local terms energy: -139.296933 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -521.528427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.528427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.353488 (E_RNA) where: Base-Base interactions energy: -380.759 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.720 local terms energy: -144.874720 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 4.825 (S_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: 41 Temperature: 1.200000 Total energy: -476.200772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.200772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.613638 (E_RNA) where: Base-Base interactions energy: -360.338 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.335 local terms energy: -140.940776 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 25.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -471.395893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.395893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.095508 (E_RNA) where: Base-Base interactions energy: -352.429 where: short stacking energy: -135.939 Base-Backbone interact. energy: -0.303 local terms energy: -129.363378 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 10.700 (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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -427.712647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.712647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.992928 (E_RNA) where: Base-Base interactions energy: -325.604 where: short stacking energy: -125.534 Base-Backbone interact. energy: 0.116 local terms energy: -108.505102 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -415.602176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.602176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.361413 (E_RNA) where: Base-Base interactions energy: -301.486 where: short stacking energy: -126.237 Base-Backbone interact. energy: -0.621 local terms energy: -129.690293 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 13.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -591.332685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.332685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.708275 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.914 local terms energy: -162.726978 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -47.454 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -561.344496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521678 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.651 local terms energy: -147.622518 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -40.603 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -567.980799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.980799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229665 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -159.944 Base-Backbone interact. energy: 1.135 local terms energy: -145.587823 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -47.185 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -533.831389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.831389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.552234 (E_RNA) where: Base-Base interactions energy: -397.382 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.161 local terms energy: -151.008818 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 14.721 (S_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: 42 Temperature: 1.100000 Total energy: -551.735058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.735058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130156 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -152.644 Base-Backbone interact. energy: 2.342 local terms energy: -143.832218 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -537.730849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.730849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.217904 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.469 local terms energy: -138.197193 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -42.292 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -487.178255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.178255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303541 (E_RNA) where: Base-Base interactions energy: -362.159 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.362 local terms energy: -128.781989 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -464.156795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.156795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.792334 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -135.495 Base-Backbone interact. energy: -0.637 local terms energy: -123.504547 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 19.636 (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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -436.734109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.734109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.460475 (E_RNA) where: Base-Base interactions energy: -317.309 where: short stacking energy: -118.164 Base-Backbone interact. energy: 5.927 local terms energy: -130.078410 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 4.726 (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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -411.370479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.370479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.578472 (E_RNA) where: Base-Base interactions energy: -303.605 where: short stacking energy: -113.013 Base-Backbone interact. energy: 0.070 local terms energy: -116.043798 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 8.208 (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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -590.944327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.944327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394514 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.689 local terms energy: -159.940613 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -49.106 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -576.610068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688878 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.423 local terms energy: -148.306276 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -44.748 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -559.090131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.407846 (E_RNA) where: Base-Base interactions energy: -407.065 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.469 local terms energy: -151.873403 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -41.695 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -533.943186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.943186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196589 (E_RNA) where: Base-Base interactions energy: -395.783 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.048 local terms energy: -152.365936 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 14.253 (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: 43 Temperature: 1.100000 Total energy: -548.297495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.297495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.518512 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -152.005 Base-Backbone interact. energy: 0.994 local terms energy: -141.609744 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -506.936500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.936500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.519494 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -143.804 Base-Backbone interact. energy: -0.371 local terms energy: -139.029908 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 4.583 (S_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: 43 Temperature: 1.200000 Total energy: -526.945229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.945229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.808986 (E_RNA) where: Base-Base interactions energy: -387.277 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.574 local terms energy: -139.957982 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -41.829 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: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -470.922805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.922805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.262242 (E_RNA) where: Base-Base interactions energy: -359.834 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.436 local terms energy: -130.991836 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 20.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -427.614835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.614835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.115612 (E_RNA) where: Base-Base interactions energy: -321.031 where: short stacking energy: -129.392 Base-Backbone interact. energy: 0.053 local terms energy: -113.137257 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 6.501 (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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -404.960021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.960021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.019511 (E_RNA) where: Base-Base interactions energy: -307.541 where: short stacking energy: -111.560 Base-Backbone interact. energy: -0.391 local terms energy: -107.088061 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -6.970 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 10.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -583.732621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999031 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.400 local terms energy: -159.006739 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -593.060428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174980 (E_RNA) where: Base-Base interactions energy: -431.025 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.214 local terms energy: -161.935919 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -47.111 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -537.902925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.902925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088016 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.361 local terms energy: -152.242340 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 15.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -549.515449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.515449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.153562 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -155.868 Base-Backbone interact. energy: 0.543 local terms energy: -142.392728 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -43.093 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -496.393420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.393420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.771741 (E_RNA) where: Base-Base interactions energy: -364.214 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.684 local terms energy: -136.873157 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -545.434570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.434570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.662019 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -153.648 Base-Backbone interact. energy: 0.623 local terms energy: -145.236853 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -519.434983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.434983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.998543 (E_RNA) where: Base-Base interactions energy: -386.606 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.123 local terms energy: -137.268825 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 4.564 (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: 44 Temperature: 1.250000 Total energy: -470.428181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.428181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.968791 (E_RNA) where: Base-Base interactions energy: -376.128 where: short stacking energy: -140.883 Base-Backbone interact. energy: 3.168 local terms energy: -119.009030 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 21.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -405.174666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.174666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.817526 (E_RNA) where: Base-Base interactions energy: -297.009 where: short stacking energy: -103.950 Base-Backbone interact. energy: -0.903 local terms energy: -117.905230 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -415.598493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.598493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.787426 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -118.408 Base-Backbone interact. energy: 2.121 local terms energy: -108.350756 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -584.966118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139940 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.567 local terms energy: -155.578257 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -45.203 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -578.661173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.661173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.094759 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.215 local terms energy: -161.812034 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -540.189587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.958193 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.008 local terms energy: -158.672820 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 14.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -542.891069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.891069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.328809 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -154.698 Base-Backbone interact. energy: 0.214 local terms energy: -138.947490 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -495.692811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.692811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.080832 (E_RNA) where: Base-Base interactions energy: -366.028 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.264 local terms energy: -138.788433 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -527.969236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.969236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.400790 (E_RNA) where: Base-Base interactions energy: -389.559 where: short stacking energy: -141.478 Base-Backbone interact. energy: 0.694 local terms energy: -140.536463 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 1.432 (S_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: 45 Temperature: 1.200000 Total energy: -505.025775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.025775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.605372 (E_RNA) where: Base-Base interactions energy: -375.661 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.229 local terms energy: -134.734077 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -474.983896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.983896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.423389 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.888 local terms energy: -122.044360 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 19.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -405.796044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.796044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.385139 (E_RNA) where: Base-Base interactions energy: -301.496 where: short stacking energy: -110.167 Base-Backbone interact. energy: 0.680 local terms energy: -112.568665 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -399.809876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.809876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.603836 (E_RNA) where: Base-Base interactions energy: -296.948 where: short stacking energy: -107.621 Base-Backbone interact. energy: 2.292 local terms energy: -111.948108 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 6.794 (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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -592.947187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.947187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.154667 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.138 local terms energy: -159.006083 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -580.267439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.267439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.585067 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.416 local terms energy: -149.826850 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -45.294 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -560.680850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.680850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.174678 (E_RNA) where: Base-Base interactions energy: -411.318 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.611 local terms energy: -149.742244 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -533.045119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.045119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034983 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.026 local terms energy: -141.605462 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 14.990 (S_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: 46 Temperature: 1.100000 Total energy: -543.170598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.170598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829898 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -148.549 Base-Backbone interact. energy: 3.545 local terms energy: -144.532235 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -485.701348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.701348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.540628 (E_RNA) where: Base-Base interactions energy: -346.379 where: short stacking energy: -130.476 Base-Backbone interact. energy: -1.426 local terms energy: -143.735322 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -38.997 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: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -487.083693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.083693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.478972 (E_RNA) where: Base-Base interactions energy: -367.228 where: short stacking energy: -138.164 Base-Backbone interact. energy: -1.089 local terms energy: -138.162490 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 19.395 (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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -519.163283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.163283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.554019 (E_RNA) where: Base-Base interactions energy: -379.056 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.345 local terms energy: -143.362016 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -427.914433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.914433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.303907 (E_RNA) where: Base-Base interactions energy: -310.061 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.821 local terms energy: -130.421918 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 13.389 (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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -411.274684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.274684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.020806 (E_RNA) where: Base-Base interactions energy: -297.482 where: short stacking energy: -104.795 Base-Backbone interact. energy: -0.609 local terms energy: -125.929777 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 12.746 (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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -592.929523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.137698 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.140 local terms energy: -163.045659 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -577.254265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552385 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.424 local terms energy: -151.181319 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -556.991543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.369860 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.322 local terms energy: -140.606631 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -552.479866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318625 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.822 local terms energy: -151.069699 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -532.104756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.104756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.181209 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.239 local terms energy: -146.253780 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 16.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -495.579045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.579045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.703821 (E_RNA) where: Base-Base interactions energy: -360.931 where: short stacking energy: -139.301 Base-Backbone interact. energy: 1.056 local terms energy: -142.828606 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -492.961930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.961930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.363976 (E_RNA) where: Base-Base interactions energy: -366.300 where: short stacking energy: -137.948 Base-Backbone interact. energy: -1.387 local terms energy: -141.677418 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 16.402 (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: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -537.180465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.180465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.303542 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.385 local terms energy: -137.830460 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -419.836565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.836565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.316483 (E_RNA) where: Base-Base interactions energy: -309.786 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.740 local terms energy: -118.791014 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 9.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -393.559018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.559018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.573447 (E_RNA) where: Base-Base interactions energy: -287.558 where: short stacking energy: -105.366 Base-Backbone interact. energy: -0.070 local terms energy: -118.945246 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 13.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -596.518281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905871 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.496 local terms energy: -158.278097 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -588.082148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.082148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212074 (E_RNA) where: Base-Base interactions energy: -425.900 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.304 local terms energy: -162.008165 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -561.688026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.049372 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.756 local terms energy: -153.558207 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.923 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -553.250331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.250331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.051487 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -155.142 Base-Backbone interact. energy: -1.086 local terms energy: -147.113203 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -527.356365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.356365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771215 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.091 local terms energy: -146.507963 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 17.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -479.345928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.345928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.648805 (E_RNA) where: Base-Base interactions energy: -355.396 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.404 local terms energy: -133.849106 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -539.281028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.281028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.887730 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.340 local terms energy: -140.910315 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -495.558269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.558269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.163789 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.606 local terms energy: -136.305377 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 17.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -410.185243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.185243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.622641 (E_RNA) where: Base-Base interactions energy: -295.177 where: short stacking energy: -101.678 Base-Backbone interact. energy: 1.651 local terms energy: -125.096575 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -423.644079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.644079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.391021 (E_RNA) where: Base-Base interactions energy: -324.398 where: short stacking energy: -124.901 Base-Backbone interact. energy: -2.042 local terms energy: -106.950121 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -593.849718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363771 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.426 local terms energy: -162.646838 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.353 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -591.042510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236590 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.154 local terms energy: -160.960274 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -46.358 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -550.178417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.178417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.643701 (E_RNA) where: Base-Base interactions energy: -402.780 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.544 local terms energy: -149.891920 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -523.663221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.663221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.106435 (E_RNA) where: Base-Base interactions energy: -393.920 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.075 local terms energy: -146.605696 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 16.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -537.129241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.129241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.755694 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -150.832 Base-Backbone interact. energy: -2.420 local terms energy: -132.086105 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -39.749 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -543.350250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.350250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.820019 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -147.337 Base-Backbone interact. energy: -0.968 local terms energy: -142.608596 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.470 (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: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -463.025906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.025906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.626258 (E_RNA) where: Base-Base interactions energy: -344.593 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.110 local terms energy: -129.249487 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -487.880388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.706319 (E_RNA) where: Base-Base interactions energy: -372.540 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.640 local terms energy: -131.526414 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 16.826 (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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -412.477969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.477969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.444643 (E_RNA) where: Base-Base interactions energy: -309.369 where: short stacking energy: -121.008 Base-Backbone interact. energy: 1.153 local terms energy: -110.228348 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -444.764327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.764327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.373825 (E_RNA) where: Base-Base interactions energy: -343.431 where: short stacking energy: -125.302 Base-Backbone interact. energy: -0.960 local terms energy: -111.982517 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 11.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -590.091439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434748 (E_RNA) where: Base-Base interactions energy: -434.742 where: short stacking energy: -164.057 Base-Backbone interact. energy: 0.159 local terms energy: -155.850992 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -44.883 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -582.958434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036543 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.196 local terms energy: -160.645478 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -46.516 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -554.375394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.708168 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.463 local terms energy: -146.460151 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -533.924068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.924068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.520167 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.001 local terms energy: -148.086493 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 14.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -549.051847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.051847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.538964 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.175 local terms energy: -136.075206 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -531.662842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.662842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.906459 (E_RNA) where: Base-Base interactions energy: -397.628 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.913 local terms energy: -133.364891 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -505.970180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.970180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907245 (E_RNA) where: Base-Base interactions energy: -382.627 where: short stacking energy: -148.341 Base-Backbone interact. energy: 1.014 local terms energy: -142.294602 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 17.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -451.927602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.927602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.534229 (E_RNA) where: Base-Base interactions energy: -335.004 where: short stacking energy: -135.551 Base-Backbone interact. energy: 1.687 local terms energy: -127.217930 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -469.056337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.014891 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -125.145 Base-Backbone interact. energy: -1.240 local terms energy: -135.218881 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 7.959 (S_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: 50 Temperature: 1.350000 Total energy: -424.868792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.868792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.100775 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -127.311 Base-Backbone interact. energy: 0.952 local terms energy: -106.621677 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -592.321873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498773 (E_RNA) where: Base-Base interactions energy: -434.165 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.863 local terms energy: -158.003923 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -582.656390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.656390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869139 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.260 local terms energy: -158.852908 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -551.771258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.771258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.437508 (E_RNA) where: Base-Base interactions energy: -403.793 where: short stacking energy: -156.297 Base-Backbone interact. energy: 0.151 local terms energy: -148.795741 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -42.737 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -564.435123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.435123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.666464 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.207 local terms energy: -143.785693 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -508.678728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.678728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.656570 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.013 local terms energy: -144.113415 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 15.978 (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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -507.825704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.825704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.641896 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.066 local terms energy: -133.086088 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 16.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -524.177184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.177184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.331787 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -152.980 Base-Backbone interact. energy: 1.046 local terms energy: -141.833397 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -465.513721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.513721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.019626 (E_RNA) where: Base-Base interactions energy: -355.480 where: short stacking energy: -134.209 Base-Backbone interact. energy: -2.431 local terms energy: -115.108284 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 7.506 (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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -445.732305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.732305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.261953 (E_RNA) where: Base-Base interactions energy: -331.539 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.556 local terms energy: -126.708261 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 11.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -423.556948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.556948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.029576 (E_RNA) where: Base-Base interactions energy: -315.840 where: short stacking energy: -114.754 Base-Backbone interact. energy: -0.329 local terms energy: -112.860801 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -583.403935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796348 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -163.341 Base-Backbone interact. energy: 0.310 local terms energy: -148.096593 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -42.812 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -586.481777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.481777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603858 (E_RNA) where: Base-Base interactions energy: -432.882 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.005 local terms energy: -156.987974 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -575.261010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379141 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.385 local terms energy: -147.435759 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -530.711286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.711286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.200149 (E_RNA) where: Base-Base interactions energy: -400.554 where: short stacking energy: -151.267 Base-Backbone interact. energy: 0.147 local terms energy: -131.454438 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -512.808837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.808837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.593587 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -155.080 Base-Backbone interact. energy: 0.141 local terms energy: -137.531180 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 18.785 (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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -507.130369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.130369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516205 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.156 local terms energy: -146.925858 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 18.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -524.322360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.322360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.350659 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -144.777 Base-Backbone interact. energy: 0.765 local terms energy: -140.234848 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -39.369 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -472.125632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.125632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.922163 (E_RNA) where: Base-Base interactions energy: -355.780 where: short stacking energy: -140.691 Base-Backbone interact. energy: -1.813 local terms energy: -120.329609 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -412.129547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.129547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.628439 (E_RNA) where: Base-Base interactions energy: -312.444 where: short stacking energy: -117.761 Base-Backbone interact. energy: 1.811 local terms energy: -109.995235 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -466.952718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.952718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.259436 (E_RNA) where: Base-Base interactions energy: -348.490 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.093 local terms energy: -127.676703 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 9.307 (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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -585.648963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757109 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.395 local terms energy: -151.076055 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -44.259 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -573.287789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.287789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599247 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.122 local terms energy: -152.221440 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -581.742903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.886257 (E_RNA) where: Base-Base interactions energy: -420.040 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.116 local terms energy: -161.730251 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -45.820 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: 53 Temperature: 1.050000 Total energy: -530.712108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.712108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.409960 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.009 local terms energy: -143.576504 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 14.698 (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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -532.336448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.336448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.870472 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -146.973 Base-Backbone interact. energy: 0.368 local terms energy: -134.447633 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -522.258633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.258633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.010814 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.192 local terms energy: -136.785012 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -503.913577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.913577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.468218 (E_RNA) where: Base-Base interactions energy: -371.870 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.040 local terms energy: -145.904735 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 13.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -479.683417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.683417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.406306 (E_RNA) where: Base-Base interactions energy: -354.138 where: short stacking energy: -133.798 Base-Backbone interact. energy: -1.586 local terms energy: -132.681968 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -410.261880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.261880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.471874 (E_RNA) where: Base-Base interactions energy: -303.336 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.302 local terms energy: -111.834333 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -411.300421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.300421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.847860 (E_RNA) where: Base-Base interactions energy: -298.481 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.066 local terms energy: -119.301031 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 6.547 (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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -590.622700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.622700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797881 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.292 local terms energy: -163.262362 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -574.377758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.377758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.724989 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.544 local terms energy: -157.233910 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -584.752040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.193385 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.023 local terms energy: -153.026500 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -529.372770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.372770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.344842 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.001 local terms energy: -137.534552 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 14.972 (S_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: 54 Temperature: 1.100000 Total energy: -522.354769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.004401 (E_RNA) where: Base-Base interactions energy: -374.545 where: short stacking energy: -142.535 Base-Backbone interact. energy: -1.647 local terms energy: -148.812680 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -531.162646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.162646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.416186 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -144.032 Base-Backbone interact. energy: 0.103 local terms energy: -134.792075 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -490.438492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.438492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077552 (E_RNA) where: Base-Base interactions energy: -372.615 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.139 local terms energy: -133.323672 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 15.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -485.315581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.315581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.966143 (E_RNA) where: Base-Base interactions energy: -364.339 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.822 local terms energy: -124.805064 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -447.257514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.257514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.638751 (E_RNA) where: Base-Base interactions energy: -328.837 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.352 local terms energy: -129.449779 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 11.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -387.052172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.052172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.167667 (E_RNA) where: Base-Base interactions energy: -289.929 where: short stacking energy: -99.815 Base-Backbone interact. energy: -0.250 local terms energy: -106.988775 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 10.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -569.579446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777554 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.334 local terms energy: -149.726330 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -45.608 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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -573.440876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.440876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960978 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.043 local terms energy: -145.127804 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -580.555398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.555398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.769691 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.272 local terms energy: -155.614441 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -533.128558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.128558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.843570 (E_RNA) where: Base-Base interactions energy: -402.471 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.128 local terms energy: -147.244741 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 16.715 (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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -517.577437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.577437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.840632 (E_RNA) where: Base-Base interactions energy: -383.615 where: short stacking energy: -143.330 Base-Backbone interact. energy: 0.814 local terms energy: -135.039433 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -514.055919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.055919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.784976 (E_RNA) where: Base-Base interactions energy: -397.012 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.286 local terms energy: -129.486649 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 12.729 (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: 55 Temperature: 1.200000 Total energy: -510.323421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.323421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.869522 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.170 local terms energy: -127.424442 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -468.923737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.923737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.805944 (E_RNA) where: Base-Base interactions energy: -355.544 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.284 local terms energy: -124.959342 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 10.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -455.233384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.032485 (E_RNA) where: Base-Base interactions energy: -333.389 where: short stacking energy: -124.066 Base-Backbone interact. energy: -1.866 local terms energy: -124.777972 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -396.631689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.631689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.879074 (E_RNA) where: Base-Base interactions energy: -301.445 where: short stacking energy: -115.463 Base-Backbone interact. energy: -0.574 local terms energy: -102.859553 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -598.683553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.683553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.076876 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.070 local terms energy: -164.183065 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -48.657 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -573.294985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613009 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.593 local terms energy: -151.625249 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -43.456 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -577.003619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.003619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.162285 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.279 local terms energy: -151.343660 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -541.482116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.482116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241475 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.026 local terms energy: -150.820366 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 15.759 (S_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: 56 Temperature: 1.100000 Total energy: -526.880810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.880810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.638335 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.045 local terms energy: -146.999718 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 12.758 (S_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: 56 Temperature: 1.150000 Total energy: -511.107468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.107468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114949 (E_RNA) where: Base-Base interactions energy: -383.100 where: short stacking energy: -142.447 Base-Backbone interact. energy: -1.257 local terms energy: -128.757923 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -522.756868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.756868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.200396 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -142.449 Base-Backbone interact. energy: -0.008 local terms energy: -133.937062 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -457.012525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.012525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.637023 (E_RNA) where: Base-Base interactions energy: -352.933 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.731 local terms energy: -111.252994 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -461.339391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.339391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.054416 (E_RNA) where: Base-Base interactions energy: -345.480 where: short stacking energy: -127.931 Base-Backbone interact. energy: -1.416 local terms energy: -125.158382 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 10.715 (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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -384.224510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.224510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.199679 (E_RNA) where: Base-Base interactions energy: -290.078 where: short stacking energy: -103.338 Base-Backbone interact. energy: 1.152 local terms energy: -105.273088 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 9.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -594.081596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.081596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.269348 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.014 local terms energy: -163.384457 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -568.834631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.834631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.407794 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.207 local terms energy: -143.427905 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -577.685369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.685369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839380 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.249 local terms energy: -152.092495 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -524.568886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.568886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.626395 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.039 local terms energy: -142.283494 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 16.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -531.537684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.537684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.292790 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -161.150 Base-Backbone interact. energy: 0.121 local terms energy: -143.705983 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 15.755 (S_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: 57 Temperature: 1.150000 Total energy: -519.728866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.437444 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.075 local terms energy: -119.286683 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -37.441 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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -516.527192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.527192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.242168 (E_RNA) where: Base-Base interactions energy: -382.915 where: short stacking energy: -136.809 Base-Backbone interact. energy: 0.351 local terms energy: -134.678667 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.376 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -473.886540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.886540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.750694 (E_RNA) where: Base-Base interactions energy: -346.857 where: short stacking energy: -123.269 Base-Backbone interact. energy: 1.052 local terms energy: -133.945842 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -435.028311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.028311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.523958 (E_RNA) where: Base-Base interactions energy: -325.138 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.963 local terms energy: -117.423473 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 8.496 (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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -363.536028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.536028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.259059 (E_RNA) where: Base-Base interactions energy: -260.527 where: short stacking energy: -90.159 Base-Backbone interact. energy: -0.563 local terms energy: -109.169058 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 6.723 (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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -599.800992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.800992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957342 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.019 local terms energy: -166.528042 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -578.687068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991644 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.383 local terms energy: -157.471195 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.301 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -576.731318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.731318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.872618 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.357 local terms energy: -150.572310 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -521.544689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.544689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.419896 (E_RNA) where: Base-Base interactions energy: -391.920 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.003 local terms energy: -143.497261 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 13.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -530.793638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.793638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.564998 (E_RNA) where: Base-Base interactions energy: -393.627 where: short stacking energy: -138.335 Base-Backbone interact. energy: 1.375 local terms energy: -139.313346 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -519.528372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.528372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.819822 (E_RNA) where: Base-Base interactions energy: -388.732 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.158 local terms energy: -145.930284 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 15.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -510.278476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.278476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.783985 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.085 local terms energy: -130.859753 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -467.265098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.265098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.288863 (E_RNA) where: Base-Base interactions energy: -338.815 where: short stacking energy: -129.011 Base-Backbone interact. energy: -1.963 local terms energy: -135.510754 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -437.778749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.778749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.144213 (E_RNA) where: Base-Base interactions energy: -332.078 where: short stacking energy: -130.194 Base-Backbone interact. energy: 0.189 local terms energy: -118.255665 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 12.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -360.037117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.037117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.901439 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -106.409 Base-Backbone interact. energy: -1.383 local terms energy: -105.625270 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 14.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -598.124483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.293214 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -172.972 Base-Backbone interact. energy: 0.368 local terms energy: -159.638219 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -584.468816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.468816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749342 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.143 local terms energy: -154.856823 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -578.602438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.602438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.751075 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.162 local terms energy: -153.539352 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -549.602028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.602028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238903 (E_RNA) where: Base-Base interactions energy: -406.775 where: short stacking energy: -150.315 Base-Backbone interact. energy: 1.430 local terms energy: -144.894055 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -41.533 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -530.574230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.574230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.503707 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.048 local terms energy: -149.726278 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 16.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -526.837316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.837316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.995331 (E_RNA) where: Base-Base interactions energy: -391.158 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.318 local terms energy: -136.519520 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -517.440928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.440928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.028911 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -147.120 Base-Backbone interact. energy: 0.757 local terms energy: -139.114446 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 20.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -448.298415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.298415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.066390 (E_RNA) where: Base-Base interactions energy: -328.290 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.511 local terms energy: -129.484722 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -456.736969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.736969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.960003 (E_RNA) where: Base-Base interactions energy: -326.660 where: short stacking energy: -122.738 Base-Backbone interact. energy: 1.049 local terms energy: -134.349412 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -32.662 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -379.338789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.338789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.517698 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -92.228 Base-Backbone interact. energy: -1.806 local terms energy: -125.103930 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -597.188575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.188575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786185 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.419 local terms energy: -171.338315 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.598 (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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -575.884921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.884921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964613 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.103 local terms energy: -144.385294 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -43.667 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -550.084841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.084841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.255438 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -151.817 Base-Backbone interact. energy: 1.735 local terms energy: -145.528202 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -41.540 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -561.997755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.997755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096504 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.228 local terms energy: -141.804485 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -41.544 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: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -522.797704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.797704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.384311 (E_RNA) where: Base-Base interactions energy: -393.465 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.010 local terms energy: -143.909618 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 14.587 (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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -503.866868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.866868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.451086 (E_RNA) where: Base-Base interactions energy: -373.934 where: short stacking energy: -135.760 Base-Backbone interact. energy: 1.459 local terms energy: -131.976287 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -508.898098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.898098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.502852 (E_RNA) where: Base-Base interactions energy: -389.648 where: short stacking energy: -143.577 Base-Backbone interact. energy: 0.281 local terms energy: -136.136412 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 16.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -457.957238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.957238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.067136 (E_RNA) where: Base-Base interactions energy: -340.037 where: short stacking energy: -132.040 Base-Backbone interact. energy: -1.276 local terms energy: -124.754125 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -378.882138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.882138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.472088 (E_RNA) where: Base-Base interactions energy: -275.881 where: short stacking energy: -107.465 Base-Backbone interact. energy: -1.621 local terms energy: -111.970229 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 10.590 (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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -448.618811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.618811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.369066 (E_RNA) where: Base-Base interactions energy: -339.214 where: short stacking energy: -127.674 Base-Backbone interact. energy: 2.896 local terms energy: -126.915448 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 12.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -610.936900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.936900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.411797 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.000 local terms energy: -173.879595 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -560.839429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959522 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -154.470 Base-Backbone interact. energy: 1.445 local terms energy: -150.582236 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -579.398446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.398446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529579 (E_RNA) where: Base-Base interactions energy: -426.393 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.230 local terms energy: -152.906933 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -567.421327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.421327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.735454 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -155.052 Base-Backbone interact. energy: 0.854 local terms energy: -152.409299 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -520.283542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.283542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952712 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.128 local terms energy: -140.202043 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 16.669 (S_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: 61 Temperature: 1.150000 Total energy: -519.361381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.361381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.101009 (E_RNA) where: Base-Base interactions energy: -391.802 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.004 local terms energy: -144.295631 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 16.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -509.747580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.747580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.443365 (E_RNA) where: Base-Base interactions energy: -368.978 where: short stacking energy: -136.776 Base-Backbone interact. energy: 0.655 local terms energy: -142.120677 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -42.965 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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -448.801925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.801925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.187169 (E_RNA) where: Base-Base interactions energy: -330.015 where: short stacking energy: -122.469 Base-Backbone interact. energy: -0.969 local terms energy: -129.203768 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 11.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -380.806888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.806888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.566783 (E_RNA) where: Base-Base interactions energy: -276.746 where: short stacking energy: -114.214 Base-Backbone interact. energy: -1.508 local terms energy: -116.312548 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 13.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -442.292241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.292241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.996966 (E_RNA) where: Base-Base interactions energy: -335.512 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.943 local terms energy: -118.636492 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 12.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -611.066010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.066010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203305 (E_RNA) where: Base-Base interactions energy: -442.915 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.000 local terms energy: -168.288048 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -564.075777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.075777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.482381 (E_RNA) where: Base-Base interactions energy: -415.000 where: short stacking energy: -161.182 Base-Backbone interact. energy: 0.836 local terms energy: -150.318467 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -564.977234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.977234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175060 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.271 local terms energy: -157.330203 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -568.718069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.071941 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.343 local terms energy: -149.079698 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -43.075 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -529.040763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.040763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.543463 (E_RNA) where: Base-Base interactions energy: -400.404 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.386 local terms energy: -145.752550 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 17.503 (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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -513.892329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.892329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.391199 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.205 local terms energy: -138.164353 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 16.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -509.629426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.629426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.511073 (E_RNA) where: Base-Base interactions energy: -377.836 where: short stacking energy: -141.173 Base-Backbone interact. energy: -1.296 local terms energy: -136.379405 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -463.022369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.022369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.831610 (E_RNA) where: Base-Base interactions energy: -345.943 where: short stacking energy: -129.233 Base-Backbone interact. energy: 0.356 local terms energy: -126.244657 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 8.809 (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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -442.181424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.181424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.347565 (E_RNA) where: Base-Base interactions energy: -337.279 where: short stacking energy: -119.820 Base-Backbone interact. energy: -0.656 local terms energy: -111.412065 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -383.543728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.543728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.978645 (E_RNA) where: Base-Base interactions energy: -281.012 where: short stacking energy: -108.188 Base-Backbone interact. energy: 7.544 local terms energy: -120.511079 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 10.435 (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: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -606.749955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.749955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861464 (E_RNA) where: Base-Base interactions energy: -448.479 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.381506 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -51.560 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -566.658874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.658874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.638285 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -147.506 Base-Backbone interact. energy: 1.831 local terms energy: -159.736737 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -45.364 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -576.790033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.790033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.981486 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.414 local terms energy: -148.119368 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -556.111481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.461943 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.518 local terms energy: -145.609429 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -525.604665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.604665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.137223 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.057 local terms energy: -143.540736 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 18.533 (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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -535.333042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.333042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.994090 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -148.897 Base-Backbone interact. energy: -1.142 local terms energy: -149.213175 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -522.802406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.802406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.850607 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.105 local terms energy: -146.327509 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 17.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -450.333353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.333353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.335663 (E_RNA) where: Base-Base interactions energy: -340.535 where: short stacking energy: -132.799 Base-Backbone interact. energy: 0.079 local terms energy: -115.879394 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -461.188205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308707 (E_RNA) where: Base-Base interactions energy: -336.492 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.294 local terms energy: -130.523079 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -36.682 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: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -360.567862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.567862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.264844 (E_RNA) where: Base-Base interactions energy: -261.106 where: short stacking energy: -103.276 Base-Backbone interact. energy: 0.059 local terms energy: -112.217653 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 12.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -603.278216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.278216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.463552 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.006 local terms energy: -158.815454 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.746 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -564.272070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.562303 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -148.860 Base-Backbone interact. energy: 1.883 local terms energy: -155.937252 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -40.670 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: 64 Temperature: 1.000000 Total energy: -578.776213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.838266 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.463 local terms energy: -150.695064 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -550.777920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.777920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367501 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.680 local terms energy: -150.954620 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -41.323 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: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -532.284139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283167 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.360 local terms energy: -148.387683 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 17.999 (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: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -518.175497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.175497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.512605 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.254 local terms energy: -138.176927 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -39.295 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: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -505.319801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.319801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.345479 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -149.544 Base-Backbone interact. energy: -0.137 local terms energy: -137.499357 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 19.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -478.895149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.895149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.114001 (E_RNA) where: Base-Base interactions energy: -352.403 where: short stacking energy: -132.889 Base-Backbone interact. energy: -1.593 local terms energy: -132.117870 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 7.219 (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: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -447.126960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.126960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.351566 (E_RNA) where: Base-Base interactions energy: -333.737 where: short stacking energy: -122.044 Base-Backbone interact. energy: 1.999 local terms energy: -124.613777 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -338.972943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.972943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.178452 (E_RNA) where: Base-Base interactions energy: -241.584 where: short stacking energy: -98.133 Base-Backbone interact. energy: -0.299 local terms energy: -114.295384 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 17.206 (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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -604.126684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.126684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591703 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.126 local terms energy: -162.485981 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -586.317188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.453352 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.038 local terms energy: -160.170144 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.495 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -555.266383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.266383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719515 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -151.915 Base-Backbone interact. energy: 1.145 local terms energy: -145.290729 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -557.801841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.286802 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.201 local terms energy: -148.717735 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -524.026777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.026777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.042765 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -145.547 Base-Backbone interact. energy: 0.713 local terms energy: -160.181153 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 19.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -500.961010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.961010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.440084 (E_RNA) where: Base-Base interactions energy: -381.719 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.001 local terms energy: -133.719793 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 14.479 (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: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -510.592111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.592111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.353547 (E_RNA) where: Base-Base interactions energy: -373.625 where: short stacking energy: -139.052 Base-Backbone interact. energy: -0.344 local terms energy: -139.384518 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -453.582974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.582974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.387015 (E_RNA) where: Base-Base interactions energy: -343.474 where: short stacking energy: -129.204 Base-Backbone interact. energy: 0.890 local terms energy: -116.803669 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -453.686849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.686849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.218077 (E_RNA) where: Base-Base interactions energy: -334.716 where: short stacking energy: -124.685 Base-Backbone interact. energy: 1.599 local terms energy: -129.101407 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -293.785583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.785583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.636367 (E_RNA) where: Base-Base interactions energy: -211.938 where: short stacking energy: -94.812 Base-Backbone interact. energy: 0.311 local terms energy: -102.008986 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 19.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -592.913877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936427 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.422 local terms energy: -161.213572 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -45.654 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -600.524296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.524296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592936 (E_RNA) where: Base-Base interactions energy: -447.933 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.122 local terms energy: -154.129897 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -564.723341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.003295 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -156.431 Base-Backbone interact. energy: 2.840 local terms energy: -137.690910 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -545.475149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.475149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981047 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -143.463 Base-Backbone interact. energy: 1.693 local terms energy: -153.090270 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -40.747 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -512.700814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.700814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.606480 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.130 local terms energy: -140.102262 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 15.906 (S_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: 66 Temperature: 1.150000 Total energy: -502.692220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.692220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.087189 (E_RNA) where: Base-Base interactions energy: -374.120 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.007 local terms energy: -149.959966 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 21.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -501.864027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.864027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.557421 (E_RNA) where: Base-Base interactions energy: -368.668 where: short stacking energy: -134.391 Base-Backbone interact. energy: 3.230 local terms energy: -137.119702 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -461.827734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.827734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.253250 (E_RNA) where: Base-Base interactions energy: -346.277 where: short stacking energy: -124.297 Base-Backbone interact. energy: -1.073 local terms energy: -121.903308 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -362.401259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.401259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.804884 (E_RNA) where: Base-Base interactions energy: -262.762 where: short stacking energy: -86.469 Base-Backbone interact. energy: -1.600 local terms energy: -103.443011 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -443.117783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.117783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.454130 (E_RNA) where: Base-Base interactions energy: -335.926 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.127 local terms energy: -110.400636 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -584.393750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.393750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505049 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.448 local terms energy: -151.707107 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -47.199 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: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -604.279389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.279389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.441772 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.083 local terms energy: -172.024530 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -562.019208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173457 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.407 local terms energy: -146.005152 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -542.316165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.316165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.543123 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -147.265 Base-Backbone interact. energy: 1.870 local terms energy: -141.201014 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -40.938 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -506.235777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.235777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.493041 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.039 local terms energy: -145.114610 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 14.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -500.462591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.462591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.282173 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -143.175 Base-Backbone interact. energy: 0.765 local terms energy: -123.500490 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -500.211322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.211322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.521604 (E_RNA) where: Base-Base interactions energy: -380.740 where: short stacking energy: -142.253 Base-Backbone interact. energy: -0.004 local terms energy: -140.777128 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 21.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -471.387575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.387575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.747582 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -130.601 Base-Backbone interact. energy: -1.801 local terms energy: -129.779108 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -384.701131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.701131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.132126 (E_RNA) where: Base-Base interactions energy: -280.313 where: short stacking energy: -89.030 Base-Backbone interact. energy: -0.864 local terms energy: -113.955088 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 10.431 (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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -443.284694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.284694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.093924 (E_RNA) where: Base-Base interactions energy: -333.632 where: short stacking energy: -121.961 Base-Backbone interact. energy: 0.203 local terms energy: -113.664322 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -607.779243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.779243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.058563 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.242 local terms energy: -175.387311 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -575.542706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778356 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.364 local terms energy: -157.069613 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -557.981555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.981555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.644885 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.341 local terms energy: -143.671715 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -546.313839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.313839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975152 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -152.045 Base-Backbone interact. energy: 2.104 local terms energy: -143.536275 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -504.798772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.798772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524958 (E_RNA) where: Base-Base interactions energy: -372.744 where: short stacking energy: -136.058 Base-Backbone interact. energy: 0.871 local terms energy: -136.651882 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -36.482 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -512.562590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.562590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.335272 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -141.132 Base-Backbone interact. energy: 1.547 local terms energy: -145.313979 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 14.773 (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: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -512.274387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.274387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.864647 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.011 local terms energy: -155.255933 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 19.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -467.347567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.347567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.335762 (E_RNA) where: Base-Base interactions energy: -359.538 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.862 local terms energy: -115.935488 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -454.647335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.647335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.769566 (E_RNA) where: Base-Base interactions energy: -337.246 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.926 local terms energy: -123.597799 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -329.027114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.027114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.194629 (E_RNA) where: Base-Base interactions energy: -243.794 where: short stacking energy: -85.503 Base-Backbone interact. energy: 0.601 local terms energy: -100.002114 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 14.168 (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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -607.226299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.226299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.291250 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.016 local terms energy: -163.414226 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -585.005910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.189766 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.597 local terms energy: -157.228688 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -43.240 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -574.982015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176530 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.370 local terms energy: -151.080112 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -44.104 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -548.839136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.110801 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -149.543 Base-Backbone interact. energy: 2.604 local terms energy: -141.869409 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -42.595 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -508.515861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.515861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.076150 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.538 local terms energy: -123.615175 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -516.703398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.703398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.112824 (E_RNA) where: Base-Base interactions energy: -392.736 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.006 local terms energy: -144.371446 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 20.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -497.543672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.543672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.868580 (E_RNA) where: Base-Base interactions energy: -371.063 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.088 local terms energy: -139.717661 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 13.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -481.356145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.356145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.106919 (E_RNA) where: Base-Base interactions energy: -354.913 where: short stacking energy: -137.357 Base-Backbone interact. energy: -1.131 local terms energy: -133.062394 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -38.040 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: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -456.125363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.125363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.640938 (E_RNA) where: Base-Base interactions energy: -338.598 where: short stacking energy: -124.124 Base-Backbone interact. energy: -1.025 local terms energy: -122.017774 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -404.744206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.744206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.329274 (E_RNA) where: Base-Base interactions energy: -307.376 where: short stacking energy: -123.272 Base-Backbone interact. energy: 1.959 local terms energy: -111.911869 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 12.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -608.396631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.396631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.561199 (E_RNA) where: Base-Base interactions energy: -446.122 where: short stacking energy: -175.725 Base-Backbone interact. energy: -0.003 local terms energy: -162.436608 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -582.167722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.599610 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.678 local terms energy: -154.989171 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -574.896441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.896441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240165 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.181 local terms energy: -150.525215 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -554.067061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.067061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395512 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.064 local terms energy: -143.760784 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -41.267 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -523.437553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.437553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.763594 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.014 local terms energy: -139.576242 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 22.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -512.578540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.578540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.251620 (E_RNA) where: Base-Base interactions energy: -368.813 where: short stacking energy: -134.063 Base-Backbone interact. energy: -0.041 local terms energy: -145.398330 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -492.017072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.017072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.295813 (E_RNA) where: Base-Base interactions energy: -361.457 where: short stacking energy: -142.461 Base-Backbone interact. energy: -2.747 local terms energy: -136.091823 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -487.184470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.184470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174804 (E_RNA) where: Base-Base interactions energy: -372.447 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.004 local terms energy: -128.724245 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 13.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -454.835102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.835102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.005268 (E_RNA) where: Base-Base interactions energy: -345.196 where: short stacking energy: -123.000 Base-Backbone interact. energy: -0.935 local terms energy: -111.873915 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -408.595732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.595732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.342533 (E_RNA) where: Base-Base interactions energy: -301.007 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.138 local terms energy: -121.197591 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 13.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -607.148810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.148810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388323 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.004 local terms energy: -166.800859 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -578.405908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.495425 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.342 local terms energy: -155.871055 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -46.132 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: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -569.957627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.113520 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -156.231 Base-Backbone interact. energy: -1.124 local terms energy: -157.218319 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -46.789 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -527.204068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.204068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.744183 (E_RNA) where: Base-Base interactions energy: -390.000 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.001 local terms energy: -155.743072 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 18.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -537.792466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257274 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -149.480 Base-Backbone interact. energy: 0.257 local terms energy: -139.564465 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -497.623723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.623723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.825338 (E_RNA) where: Base-Base interactions energy: -361.790 where: short stacking energy: -137.041 Base-Backbone interact. energy: -1.664 local terms energy: -138.371190 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -511.236511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.236511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994673 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -141.306 Base-Backbone interact. energy: 0.831 local terms energy: -139.287495 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -467.763985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.763985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.531709 (E_RNA) where: Base-Base interactions energy: -346.027 where: short stacking energy: -137.912 Base-Backbone interact. energy: -1.563 local terms energy: -127.942531 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 7.768 (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: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -486.542154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.542154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.373862 (E_RNA) where: Base-Base interactions energy: -362.500 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.023 local terms energy: -136.850326 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 12.832 (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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -429.896430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.896430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.852275 (E_RNA) where: Base-Base interactions energy: -324.015 where: short stacking energy: -128.606 Base-Backbone interact. energy: 0.947 local terms energy: -120.784163 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 13.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -613.246296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.246296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.448232 (E_RNA) where: Base-Base interactions energy: -446.901 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.216 local terms energy: -166.330569 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -51.072 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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -578.218328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477162 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -155.791 Base-Backbone interact. energy: -1.031 local terms energy: -158.613756 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -44.872 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -580.857158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.278288 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.684 local terms energy: -156.597831 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -525.452443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508439 (E_RNA) where: Base-Base interactions energy: -391.870 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.002 local terms energy: -156.637273 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 23.056 (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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -534.672177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.672177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.074417 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.181 local terms energy: -139.326374 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -506.880211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.880211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.180343 (E_RNA) where: Base-Base interactions energy: -373.464 where: short stacking energy: -134.849 Base-Backbone interact. energy: -1.653 local terms energy: -134.063591 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -41.075 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -466.326849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.326849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.448282 (E_RNA) where: Base-Base interactions energy: -352.732 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.774 local terms energy: -119.941958 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 7.121 (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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -501.502497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.502497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.112466 (E_RNA) where: Base-Base interactions energy: -376.788 where: short stacking energy: -143.089 Base-Backbone interact. energy: 0.217 local terms energy: -126.542195 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -37.460 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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -482.508200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.508200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.795766 (E_RNA) where: Base-Base interactions energy: -376.720 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.145 local terms energy: -119.930228 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 14.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -413.871259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.871259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.393278 (E_RNA) where: Base-Base interactions energy: -313.004 where: short stacking energy: -112.240 Base-Backbone interact. energy: -0.181 local terms energy: -115.208262 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 14.522 (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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -608.089969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.089969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.173892 (E_RNA) where: Base-Base interactions energy: -443.152 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.002 local terms energy: -165.019635 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -581.279597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.528240 (E_RNA) where: Base-Base interactions energy: -428.807 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.395 local terms energy: -152.326773 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -576.785560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.785560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992531 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.277 local terms energy: -153.485451 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -547.268190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.268190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556471 (E_RNA) where: Base-Base interactions energy: -408.740 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.040 local terms energy: -138.776840 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -42.968 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: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -530.266404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.053255 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.289 local terms energy: -149.096100 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -493.500611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.500611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.675036 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.579 local terms energy: -121.817733 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -490.463777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.536347 (E_RNA) where: Base-Base interactions energy: -365.085 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.181 local terms energy: -129.270046 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -34.886 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -494.666292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.666292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.886088 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -141.972 Base-Backbone interact. energy: -0.216 local terms energy: -133.189288 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 12.220 (S_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: 73 Temperature: 1.300000 Total energy: -484.151119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.151119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346634 (E_RNA) where: Base-Base interactions energy: -358.563 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.286 local terms energy: -127.497406 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -403.978728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.978728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.322272 (E_RNA) where: Base-Base interactions energy: -310.736 where: short stacking energy: -120.302 Base-Backbone interact. energy: 0.269 local terms energy: -107.855241 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 14.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -589.007590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165361 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -161.670 Base-Backbone interact. energy: 0.876 local terms energy: -159.814427 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -43.970 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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -599.720493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.720493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907077 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.002 local terms energy: -165.669957 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -574.059776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.059776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548510 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.136 local terms energy: -154.663452 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -542.989112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.473763 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.090 local terms energy: -140.507325 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -502.922243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.922243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.826599 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -137.082 Base-Backbone interact. energy: -1.420 local terms energy: -131.895678 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -37.623 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -521.836665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.836665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.509524 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.173 local terms energy: -143.868069 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 19.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -500.751993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.350605 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.272 local terms energy: -149.598210 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 15.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -485.369504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.369504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.085587 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -138.138 Base-Backbone interact. energy: -0.735 local terms energy: -132.333654 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -492.195098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.195098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.723263 (E_RNA) where: Base-Base interactions energy: -363.005 where: short stacking energy: -134.779 Base-Backbone interact. energy: 4.894 local terms energy: -136.612450 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -386.760385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.127734 (E_RNA) where: Base-Base interactions energy: -281.030 where: short stacking energy: -108.335 Base-Backbone interact. energy: 0.022 local terms energy: -119.119871 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 13.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -586.704790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.704790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.814973 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.576 local terms energy: -151.897389 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -45.296 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: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -599.376221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622586 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.007 local terms energy: -162.693365 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -578.752646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.752646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851276 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.144 local terms energy: -148.045878 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -555.464318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.464318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605510 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.078 local terms energy: -145.152824 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -40.515 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: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -508.976445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.976445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.487130 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -142.994 Base-Backbone interact. energy: 1.011 local terms energy: -132.090121 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -530.169228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.169228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530742 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.004 local terms energy: -153.931606 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 17.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -504.133419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.133419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.057940 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -148.428 Base-Backbone interact. energy: 2.683 local terms energy: -133.433939 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 12.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -506.446965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.446965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.146141 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.162 local terms energy: -122.062790 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -472.091513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.091513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.381319 (E_RNA) where: Base-Base interactions energy: -352.011 where: short stacking energy: -138.925 Base-Backbone interact. energy: 5.246 local terms energy: -134.615521 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -390.077932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.077932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.300987 (E_RNA) where: Base-Base interactions energy: -296.959 where: short stacking energy: -104.835 Base-Backbone interact. energy: 2.649 local terms energy: -109.990696 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 14.223 (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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -609.104309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.104309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.304631 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.001 local terms energy: -166.412915 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.941 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: 76 Temperature: 0.950000 Total energy: -587.702014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987900 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.293 local terms energy: -151.226245 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -577.221649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.221649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421389 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.068 local terms energy: -145.642841 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -553.958544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.958544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.653642 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.171 local terms energy: -139.289435 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -525.132141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.132141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.736777 (E_RNA) where: Base-Base interactions energy: -389.875 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.010 local terms energy: -153.851292 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 18.605 (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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -512.040759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.040759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.512863 (E_RNA) where: Base-Base interactions energy: -373.835 where: short stacking energy: -144.675 Base-Backbone interact. energy: -1.141 local terms energy: -140.537451 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 3.472 (S_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: 76 Temperature: 1.200000 Total energy: -501.241139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.241139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.030665 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.268 local terms energy: -133.484954 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 12.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -500.778972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.778972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.262387 (E_RNA) where: Base-Base interactions energy: -388.459 where: short stacking energy: -144.004 Base-Backbone interact. energy: 4.367 local terms energy: -117.170355 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -36.206 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: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -460.577333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.577333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.629548 (E_RNA) where: Base-Base interactions energy: -345.200 where: short stacking energy: -129.640 Base-Backbone interact. energy: 0.689 local terms energy: -122.118719 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -400.830883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.830883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.444010 (E_RNA) where: Base-Base interactions energy: -312.439 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.787 local terms energy: -107.218627 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 19.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -606.745472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.745472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.877505 (E_RNA) where: Base-Base interactions energy: -438.909 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.000 local terms energy: -167.968364 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -582.575049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881448 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.267 local terms energy: -158.319479 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -580.921602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.921602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983557 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.279 local terms energy: -148.878260 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -535.900859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.900859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.188838 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.005 local terms energy: -153.986793 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.805 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -534.206695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.206695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.374340 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.056 local terms energy: -124.893808 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -496.496750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.496750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.715647 (E_RNA) where: Base-Base interactions energy: -384.413 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.465 local terms energy: -117.838100 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 6.219 (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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -485.977861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.977861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.521151 (E_RNA) where: Base-Base interactions energy: -370.748 where: short stacking energy: -144.657 Base-Backbone interact. energy: -0.119 local terms energy: -128.654777 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 13.543 (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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -485.893370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.019498 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -142.496 Base-Backbone interact. energy: -2.572 local terms energy: -119.091545 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -506.981753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.981753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.263268 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -139.268 Base-Backbone interact. energy: 1.513 local terms energy: -146.713343 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -412.350825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.350825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.951599 (E_RNA) where: Base-Base interactions energy: -306.530 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.805 local terms energy: -118.616428 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 13.601 (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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -615.466221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.466221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.525907 (E_RNA) where: Base-Base interactions energy: -442.384 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.126 local terms energy: -173.015949 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -586.729472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.085868 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.345 local terms energy: -162.048442 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -575.361820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.361820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.835746 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.273 local terms energy: -155.286049 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -522.749911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.749911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.921271 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.028 local terms energy: -156.933205 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 17.171 (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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -547.685692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.018013 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.070 local terms energy: -147.154180 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -511.847746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.847746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.466924 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -138.213 Base-Backbone interact. energy: -0.889 local terms energy: -137.790166 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -40.240 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -496.180900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.180900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.472897 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -144.042 Base-Backbone interact. energy: -0.058 local terms energy: -129.403595 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 13.292 (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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -468.178191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.178191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.615788 (E_RNA) where: Base-Base interactions energy: -362.984 where: short stacking energy: -137.465 Base-Backbone interact. energy: 1.415 local terms energy: -111.046711 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -491.761872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.761872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.011528 (E_RNA) where: Base-Base interactions energy: -358.660 where: short stacking energy: -135.744 Base-Backbone interact. energy: -1.077 local terms energy: -133.274665 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -36.555 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -428.056491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.056491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.295460 (E_RNA) where: Base-Base interactions energy: -326.709 where: short stacking energy: -120.671 Base-Backbone interact. energy: 4.125 local terms energy: -116.710994 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -615.111100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.111100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.191224 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.151 local terms energy: -169.635116 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.080 (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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -585.473472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.984508 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.244 local terms energy: -162.169977 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -580.114778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.114778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239465 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.009 local terms energy: -162.326308 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -543.143218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503274 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.018 local terms energy: -144.289427 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -538.660805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.660805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.173475 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.046 local terms energy: -146.863270 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 18.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -511.968466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.968466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.320537 (E_RNA) where: Base-Base interactions energy: -379.767 where: short stacking energy: -145.563 Base-Backbone interact. energy: 0.271 local terms energy: -134.824785 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -39.679 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: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -505.261166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.261166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.111229 (E_RNA) where: Base-Base interactions energy: -375.450 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.001 local terms energy: -141.660721 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 11.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -496.781236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.781236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.424416 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -141.250 Base-Backbone interact. energy: 2.492 local terms energy: -126.868400 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -38.375 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: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -458.182374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.182374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.399758 (E_RNA) where: Base-Base interactions energy: -350.206 where: short stacking energy: -132.039 Base-Backbone interact. energy: -0.766 local terms energy: -110.427214 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -37.963 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -420.513312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.513312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.473839 (E_RNA) where: Base-Base interactions energy: -306.889 where: short stacking energy: -109.795 Base-Backbone interact. energy: -1.087 local terms energy: -128.497026 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 15.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -591.803357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.942034 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -164.613 Base-Backbone interact. energy: -1.114 local terms energy: -156.602544 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -43.857 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: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -607.069147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.069147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.129265 (E_RNA) where: Base-Base interactions energy: -444.617 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.000 local terms energy: -162.511903 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -549.633996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.963853 (E_RNA) where: Base-Base interactions energy: -404.357 where: short stacking energy: -150.103 Base-Backbone interact. energy: 1.655 local terms energy: -147.262256 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -568.381049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901032 (E_RNA) where: Base-Base interactions energy: -416.033 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.028 local terms energy: -152.840939 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -46.760 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: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -531.884321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.884321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.619352 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.015 local terms energy: -146.819533 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 15.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -521.524361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.524361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.116148 (E_RNA) where: Base-Base interactions energy: -373.999 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.592 local terms energy: -151.524931 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 4.592 (S_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: 80 Temperature: 1.200000 Total energy: -491.206893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.206893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.453464 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.086 local terms energy: -127.167332 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 16.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -508.138380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.138380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.029187 (E_RNA) where: Base-Base interactions energy: -374.643 where: short stacking energy: -138.146 Base-Backbone interact. energy: 0.594 local terms energy: -135.979278 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -41.465 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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -466.969914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.969914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.537452 (E_RNA) where: Base-Base interactions energy: -347.648 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.834 local terms energy: -126.055304 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -447.622554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.622554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.695910 (E_RNA) where: Base-Base interactions energy: -346.001 where: short stacking energy: -134.486 Base-Backbone interact. energy: 11.092 local terms energy: -129.786614 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 17.073 (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: 81 Temperature: 0.900000 Total energy: -583.542110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.542110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.835984 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.343 local terms energy: -146.382438 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -609.572051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.572051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.755632 (E_RNA) where: Base-Base interactions energy: -445.993 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.001 local terms energy: -163.762329 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.636 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -563.458844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.458844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.866019 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.016 local terms energy: -150.249909 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -575.509771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.509771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.631579 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.031 local terms energy: -145.473000 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -530.400352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.400352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530408 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.125 local terms energy: -152.000672 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 17.130 (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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -511.591004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.591004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762850 (E_RNA) where: Base-Base interactions energy: -386.187 where: short stacking energy: -147.312 Base-Backbone interact. energy: -1.040 local terms energy: -128.535588 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -482.970049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.970049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.439546 (E_RNA) where: Base-Base interactions energy: -362.018 where: short stacking energy: -138.974 Base-Backbone interact. energy: -0.042 local terms energy: -133.379814 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 12.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -507.837376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.837376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.872251 (E_RNA) where: Base-Base interactions energy: -380.210 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.235 local terms energy: -128.426729 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -462.983126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.983126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.819153 (E_RNA) where: Base-Base interactions energy: -327.258 where: short stacking energy: -118.501 Base-Backbone interact. energy: -0.842 local terms energy: -142.718529 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -452.748826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.748826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.115571 (E_RNA) where: Base-Base interactions energy: -356.890 where: short stacking energy: -134.296 Base-Backbone interact. energy: 0.019 local terms energy: -107.245071 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -611.211967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.211967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.273868 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.004 local terms energy: -169.656395 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -51.480 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -578.289859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.289859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562805 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -156.878 Base-Backbone interact. energy: -1.266 local terms energy: -152.526519 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -561.346115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.346115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.816905 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.014 local terms energy: -153.592642 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -41.575 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -587.057880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.324646 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.061 local terms energy: -156.889146 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -526.630492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.630492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.611927 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -138.594 Base-Backbone interact. energy: 0.334 local terms energy: -138.589648 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -520.131767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.131767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.542439 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.191 local terms energy: -137.983411 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 16.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -511.610859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.610859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.518064 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -147.071 Base-Backbone interact. energy: 0.004 local terms energy: -131.138438 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -484.840699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.840699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.193412 (E_RNA) where: Base-Base interactions energy: -361.880 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.091 local terms energy: -136.222925 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 13.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -470.801540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.801540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.330995 (E_RNA) where: Base-Base interactions energy: -344.564 where: short stacking energy: -135.885 Base-Backbone interact. energy: 0.118 local terms energy: -140.884877 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 14.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -430.059602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.059602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.302420 (E_RNA) where: Base-Base interactions energy: -323.944 where: short stacking energy: -116.445 Base-Backbone interact. energy: 0.572 local terms energy: -116.930613 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -607.935783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.935783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124553 (E_RNA) where: Base-Base interactions energy: -444.015 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.000 local terms energy: -164.109738 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.049 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: 83 Temperature: 0.950000 Total energy: -581.294701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.486047 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.086 local terms energy: -167.259880 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -554.002161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358630 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.357 local terms energy: -140.875305 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -580.766873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987051 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.047 local terms energy: -157.919622 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -48.557 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: 83 Temperature: 1.100000 Total energy: -521.601180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.601180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.884688 (E_RNA) where: Base-Base interactions energy: -398.307 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.357 local terms energy: -126.220572 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -40.657 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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -519.659858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.659858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.997484 (E_RNA) where: Base-Base interactions energy: -378.970 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.248 local terms energy: -142.779532 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 2.338 (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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -517.486512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.486512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.571299 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -143.556 Base-Backbone interact. energy: 0.893 local terms energy: -134.780127 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 18.085 (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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -472.447426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.447426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.360283 (E_RNA) where: Base-Base interactions energy: -349.776 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.007 local terms energy: -134.577426 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 11.913 (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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -461.033929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.033929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.067970 (E_RNA) where: Base-Base interactions energy: -347.123 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.044 local terms energy: -131.901716 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 18.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -454.483711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.483711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.723435 (E_RNA) where: Base-Base interactions energy: -332.565 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.617 local terms energy: -127.540655 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -611.058293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.058293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.258270 (E_RNA) where: Base-Base interactions energy: -440.650 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.000 local terms energy: -170.607768 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.887 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: 84 Temperature: 0.950000 Total energy: -578.435879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.435879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.521927 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.027 local terms energy: -155.429762 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -579.703799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291596 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.002 local terms energy: -156.575833 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -554.178949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.178949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.527574 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.056 local terms energy: -145.100736 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -526.436494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.436494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.331299 (E_RNA) where: Base-Base interactions energy: -382.685 where: short stacking energy: -142.705 Base-Backbone interact. energy: 4.533 local terms energy: -149.179326 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -39.659 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -519.128237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.128237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.844208 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -144.576 Base-Backbone interact. energy: -0.366 local terms energy: -137.435907 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -460.882692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.882692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.535763 (E_RNA) where: Base-Base interactions energy: -347.834 where: short stacking energy: -132.635 Base-Backbone interact. energy: -0.053 local terms energy: -124.648838 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -492.586263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.586263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640314 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.104 local terms energy: -132.898349 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 18.054 (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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -457.074331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.074331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.521011 (E_RNA) where: Base-Base interactions energy: -338.114 where: short stacking energy: -126.111 Base-Backbone interact. energy: -0.934 local terms energy: -126.473278 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 8.447 (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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -417.738138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.738138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.060499 (E_RNA) where: Base-Base interactions energy: -322.628 where: short stacking energy: -123.437 Base-Backbone interact. energy: -1.060 local terms energy: -106.372359 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 12.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -615.050402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.050402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.496901 (E_RNA) where: Base-Base interactions energy: -448.830 where: short stacking energy: -178.188 Base-Backbone interact. energy: -0.011 local terms energy: -166.698756 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -576.596163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.596163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682708 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.036 local terms energy: -152.255129 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -568.364127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.364127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521356 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.454 local terms energy: -152.012630 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -555.227639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.221444 (E_RNA) where: Base-Base interactions energy: -409.352 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.800 local terms energy: -146.069171 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -41.577 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: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -542.552364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.552364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.392816 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -144.806 Base-Backbone interact. energy: 0.192 local terms energy: -140.644851 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -41.589 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -517.697350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.697350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.746340 (E_RNA) where: Base-Base interactions energy: -372.156 where: short stacking energy: -134.713 Base-Backbone interact. energy: 1.155 local terms energy: -149.745625 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 3.049 (S_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: -464.875123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.875123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.305529 (E_RNA) where: Base-Base interactions energy: -336.372 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.049 local terms energy: -141.198996 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 12.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -502.163506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.163506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.600305 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -146.317 Base-Backbone interact. energy: 0.009 local terms energy: -139.496975 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 16.437 (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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -452.165193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.165193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.644696 (E_RNA) where: Base-Base interactions energy: -334.865 where: short stacking energy: -123.706 Base-Backbone interact. energy: -0.294 local terms energy: -119.485346 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -439.541949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.541949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.808028 (E_RNA) where: Base-Base interactions energy: -338.521 where: short stacking energy: -129.452 Base-Backbone interact. energy: 0.027 local terms energy: -114.314631 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 13.266 (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: 86 Temperature: 0.900000 Total energy: -587.960658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.960658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088576 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.208 local terms energy: -158.559888 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -611.681711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.681711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.952615 (E_RNA) where: Base-Base interactions energy: -440.982 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.002 local terms energy: -170.969104 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -559.109385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301823 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -150.577 Base-Backbone interact. energy: 3.281 local terms energy: -143.910362 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -559.308904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.308904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.442617 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.043 local terms energy: -139.516121 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -536.660509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.660509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.352447 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.379 local terms energy: -148.433816 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -538.697705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.697705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.611484 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.084 local terms energy: -137.083161 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -37.477 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -512.631798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.631798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.443982 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.294 local terms energy: -142.411254 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 16.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -454.029520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.029520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.491063 (E_RNA) where: Base-Base interactions energy: -341.017 where: short stacking energy: -125.270 Base-Backbone interact. energy: -0.570 local terms energy: -128.471272 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 14.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -433.026212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.026212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.850484 (E_RNA) where: Base-Base interactions energy: -325.712 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.321 local terms energy: -120.817515 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 13.824 (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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -451.673562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.673562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.973911 (E_RNA) where: Base-Base interactions energy: -336.005 where: short stacking energy: -128.042 Base-Backbone interact. energy: -0.145 local terms energy: -128.823658 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 13.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -586.819767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.010346 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.105 local terms energy: -161.426059 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -559.224511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.224511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516647 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -157.064 Base-Backbone interact. energy: 0.562 local terms energy: -147.077072 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -41.338 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -608.095466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.095466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.470984 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.001 local terms energy: -166.478697 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -573.459934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.459934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.754314 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.005 local terms energy: -145.462991 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -548.837336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.837336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.938072 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.989 local terms energy: -137.725637 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -535.247364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.247364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.906068 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.104 local terms energy: -146.523879 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -512.390126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.390126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.659926 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.001 local terms energy: -141.811059 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 15.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -474.499828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.499828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.402993 (E_RNA) where: Base-Base interactions energy: -359.198 where: short stacking energy: -135.371 Base-Backbone interact. energy: -0.807 local terms energy: -127.398561 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 12.903 (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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -441.798035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.798035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.643811 (E_RNA) where: Base-Base interactions energy: -327.874 where: short stacking energy: -121.997 Base-Backbone interact. energy: -0.497 local terms energy: -130.272516 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 16.846 (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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -454.902319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.902319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.685279 (E_RNA) where: Base-Base interactions energy: -350.632 where: short stacking energy: -127.120 Base-Backbone interact. energy: 0.403 local terms energy: -117.456583 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 12.783 (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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -585.762521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.762521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075836 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.650 local terms energy: -164.420303 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -564.005725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.005725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.323139 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.611 local terms energy: -155.730873 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -44.055 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -603.852029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937867 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.001 local terms energy: -161.873218 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -573.585676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980561 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.039 local terms energy: -151.702700 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -530.274002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.817257 (E_RNA) where: Base-Base interactions energy: -389.472 where: short stacking energy: -144.629 Base-Backbone interact. energy: -0.024 local terms energy: -141.321140 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -539.492735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.492735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.220902 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.660 local terms energy: -134.767128 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -511.069395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.069395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.013306 (E_RNA) where: Base-Base interactions energy: -387.013 where: short stacking energy: -151.770 Base-Backbone interact. energy: 0.909 local terms energy: -141.910171 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 16.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -461.562568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.562568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.320136 (E_RNA) where: Base-Base interactions energy: -343.320 where: short stacking energy: -133.349 Base-Backbone interact. energy: -1.195 local terms energy: -129.804890 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -454.783711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.783711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.462483 (E_RNA) where: Base-Base interactions energy: -343.279 where: short stacking energy: -131.061 Base-Backbone interact. energy: 2.181 local terms energy: -128.364420 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 14.679 (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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -445.247115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.247115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.875966 (E_RNA) where: Base-Base interactions energy: -345.332 where: short stacking energy: -136.476 Base-Backbone interact. energy: 1.362 local terms energy: -112.905991 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -589.960486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.101585 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.143 local terms energy: -154.223096 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -607.852806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.309388 (E_RNA) where: Base-Base interactions energy: -437.627 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.001 local terms energy: -170.681421 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -52.100 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -558.732143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.732143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155937 (E_RNA) where: Base-Base interactions energy: -410.440 where: short stacking energy: -155.266 Base-Backbone interact. energy: 0.518 local terms energy: -149.233968 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -575.654580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035868 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -165.503 Base-Backbone interact. energy: 0.878 local terms energy: -149.287659 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -531.869026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.105164 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.059 local terms energy: -135.643456 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -41.339 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: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -532.187157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.187157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.753213 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.362 local terms energy: -132.197819 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -510.586307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.586307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.677968 (E_RNA) where: Base-Base interactions energy: -381.233 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.130 local terms energy: -145.314643 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 16.092 (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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -466.960250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.960250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127713 (E_RNA) where: Base-Base interactions energy: -341.125 where: short stacking energy: -133.142 Base-Backbone interact. energy: -2.171 local terms energy: -137.831464 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 14.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -458.402115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.402115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.814086 (E_RNA) where: Base-Base interactions energy: -345.890 where: short stacking energy: -133.921 Base-Backbone interact. energy: -0.157 local terms energy: -122.766889 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -440.144796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.144796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.025979 (E_RNA) where: Base-Base interactions energy: -325.574 where: short stacking energy: -123.783 Base-Backbone interact. energy: -0.244 local terms energy: -130.243947 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 15.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -611.351906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.351906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.402277 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.239 local terms energy: -163.816294 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -580.455532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.455532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539071 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.098 local terms energy: -155.449045 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -581.390384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610501 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.001 local terms energy: -152.067637 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -45.968 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: 90 Temperature: 1.050000 Total energy: -558.065378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.065378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.409482 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.388 local terms energy: -146.370842 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -40.409 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -537.545034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.545034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.038631 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.619 local terms energy: -134.674083 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -529.758676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.758676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801357 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -143.673 Base-Backbone interact. energy: 0.111 local terms energy: -138.940641 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -40.078 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -518.264636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.264636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.029662 (E_RNA) where: Base-Base interactions energy: -392.979 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.001 local terms energy: -143.049033 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 17.765 (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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -476.852949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.852949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.267871 (E_RNA) where: Base-Base interactions energy: -365.352 where: short stacking energy: -137.528 Base-Backbone interact. energy: -1.224 local terms energy: -124.691807 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 14.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -454.343004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.343004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.085735 (E_RNA) where: Base-Base interactions energy: -343.594 where: short stacking energy: -128.501 Base-Backbone interact. energy: 1.306 local terms energy: -120.798230 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 8.743 (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: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -441.083126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.083126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.596264 (E_RNA) where: Base-Base interactions energy: -329.839 where: short stacking energy: -133.757 Base-Backbone interact. energy: -0.082 local terms energy: -125.674955 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 14.513 (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: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -612.925625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.925625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.097448 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.000 local terms energy: -172.223132 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -597.117702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365318 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.001 local terms energy: -164.766048 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -577.929306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.074593 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.042 local terms energy: -157.663317 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.150 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -551.297060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.297060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490444 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -146.692 Base-Backbone interact. energy: 1.004 local terms energy: -149.779583 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -544.671427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.090274 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.380 local terms energy: -138.267416 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -44.311 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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -518.149995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.149995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.742984 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.010 local terms energy: -144.299615 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 17.593 (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: 91 Temperature: 1.200000 Total energy: -522.575257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.575257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.696187 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -146.603 Base-Backbone interact. energy: -0.112 local terms energy: -137.264191 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -41.827 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -451.421112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.421112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.650920 (E_RNA) where: Base-Base interactions energy: -336.490 where: short stacking energy: -126.092 Base-Backbone interact. energy: -0.599 local terms energy: -129.561649 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 15.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -454.491171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.491171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.020486 (E_RNA) where: Base-Base interactions energy: -348.545 where: short stacking energy: -139.651 Base-Backbone interact. energy: -1.915 local terms energy: -115.560334 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 11.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -436.021754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.021754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.657029 (E_RNA) where: Base-Base interactions energy: -330.167 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.009 local terms energy: -120.481461 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 14.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -616.321752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.321752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.645955 (E_RNA) where: Base-Base interactions energy: -446.310 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.042 local terms energy: -170.293829 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -603.323304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.323304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818528 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.001 local terms energy: -164.506766 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.167 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -571.441199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.441199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863399 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.031 local terms energy: -154.210735 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -549.863551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.595657 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -151.023 Base-Backbone interact. energy: 3.571 local terms energy: -146.320647 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -522.522829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.339222 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.011 local terms energy: -145.519882 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 18.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -529.042016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.042016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.578112 (E_RNA) where: Base-Base interactions energy: -391.582 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.366 local terms energy: -137.630512 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -499.875896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.875896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.362796 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -139.675 Base-Backbone interact. energy: -0.178 local terms energy: -138.204897 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -470.745291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.745291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.853131 (E_RNA) where: Base-Base interactions energy: -345.943 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.284 local terms energy: -137.625642 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 13.108 (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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -429.225668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.225668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.341453 (E_RNA) where: Base-Base interactions energy: -323.514 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.162 local terms energy: -121.665427 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 16.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -438.244187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.244187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.147070 (E_RNA) where: Base-Base interactions energy: -340.661 where: short stacking energy: -129.744 Base-Backbone interact. energy: -0.779 local terms energy: -109.707040 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 12.903 (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: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -617.458001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.458001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.489247 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.003 local terms energy: -175.941876 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -600.539564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784448 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.001 local terms energy: -158.204241 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -569.240240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059584 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.045 local terms energy: -151.685233 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -43.043 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -539.053045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.053045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.256720 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.702 local terms energy: -139.818362 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -535.783104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.878480 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -147.354 Base-Backbone interact. energy: -0.001 local terms energy: -158.065770 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 17.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -525.769749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.769749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.830470 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.883 local terms energy: -135.271914 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -42.423 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: 93 Temperature: 1.200000 Total energy: -511.034376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.034376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.439201 (E_RNA) where: Base-Base interactions energy: -393.920 where: short stacking energy: -152.267 Base-Backbone interact. energy: 0.373 local terms energy: -118.891625 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -474.831456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.831456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.619963 (E_RNA) where: Base-Base interactions energy: -362.859 where: short stacking energy: -136.608 Base-Backbone interact. energy: 3.621 local terms energy: -130.381920 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 14.789 (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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -429.800712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.800712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.239930 (E_RNA) where: Base-Base interactions energy: -326.370 where: short stacking energy: -124.564 Base-Backbone interact. energy: 1.189 local terms energy: -117.761430 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -453.594173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.594173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.535223 (E_RNA) where: Base-Base interactions energy: -339.840 where: short stacking energy: -129.593 Base-Backbone interact. energy: -2.423 local terms energy: -122.271374 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -603.136873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.136873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237921 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.053 local terms energy: -163.654988 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -599.804670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.990241 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.001 local terms energy: -161.773783 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.684 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: 94 Temperature: 1.000000 Total energy: -579.407451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.816564 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.121 local terms energy: -157.229108 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -44.236 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: 94 Temperature: 1.050000 Total energy: -548.113158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.113158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.641237 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -149.969 Base-Backbone interact. energy: 1.065 local terms energy: -150.129007 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -540.232483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.232483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.514181 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.579 local terms energy: -147.724581 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -515.574623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.574623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.590113 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.357 local terms energy: -152.579349 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 20.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -507.360718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.360718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.880703 (E_RNA) where: Base-Base interactions energy: -386.123 where: short stacking energy: -147.306 Base-Backbone interact. energy: 3.145 local terms energy: -128.984030 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -459.474246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.474246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656073 (E_RNA) where: Base-Base interactions energy: -354.570 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.154 local terms energy: -120.932111 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 16.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -456.952388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.952388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.718756 (E_RNA) where: Base-Base interactions energy: -348.927 where: short stacking energy: -135.536 Base-Backbone interact. energy: -0.623 local terms energy: -119.168571 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 11.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -432.736497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.736497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.588153 (E_RNA) where: Base-Base interactions energy: -330.607 where: short stacking energy: -121.311 Base-Backbone interact. energy: 0.083 local terms energy: -116.679277 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 13.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -612.170132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.170132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.351078 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.001 local terms energy: -171.187178 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -52.805 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -602.831910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.909861 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.122 local terms energy: -162.495727 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -48.662 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: 95 Temperature: 1.000000 Total energy: -573.567543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.567543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658122 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.154 local terms energy: -153.177426 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -44.127 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -547.800626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.800626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.130466 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.205 local terms energy: -146.819720 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -545.042491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.042491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.788640 (E_RNA) where: Base-Base interactions energy: -394.126 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.361 local terms energy: -151.301376 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -518.749550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.341180 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.392 local terms energy: -143.652084 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 20.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -492.536249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.536249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.143051 (E_RNA) where: Base-Base interactions energy: -367.655 where: short stacking energy: -133.922 Base-Backbone interact. energy: -0.135 local terms energy: -127.353630 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 2.607 (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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -460.994110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.994110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.400166 (E_RNA) where: Base-Base interactions energy: -341.492 where: short stacking energy: -130.452 Base-Backbone interact. energy: -1.057 local terms energy: -134.851106 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 16.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -466.820233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.820233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209499 (E_RNA) where: Base-Base interactions energy: -350.725 where: short stacking energy: -131.720 Base-Backbone interact. energy: -0.625 local terms energy: -124.858989 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 9.389 (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: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -429.464082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.464082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.211233 (E_RNA) where: Base-Base interactions energy: -321.952 where: short stacking energy: -115.018 Base-Backbone interact. energy: -0.373 local terms energy: -119.071036 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 11.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -612.791050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.791050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.094709 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.280 local terms energy: -169.128712 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -51.334 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -606.215980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.215980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.500967 (E_RNA) where: Base-Base interactions energy: -439.419 where: short stacking energy: -170.452 Base-Backbone interact. energy: 0.056 local terms energy: -167.137466 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -577.585177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.585177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774708 (E_RNA) where: Base-Base interactions energy: -428.238 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.237 local terms energy: -149.300166 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -557.132956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.395002 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -154.308 Base-Backbone interact. energy: 2.217 local terms energy: -149.381415 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -44.004 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: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -522.939469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.939469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.433507 (E_RNA) where: Base-Base interactions energy: -399.684 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.048 local terms energy: -143.702111 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 20.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -531.243530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.421542 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -150.139 Base-Backbone interact. energy: -1.041 local terms energy: -126.456821 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -512.702571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.702571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.563968 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -146.920 Base-Backbone interact. energy: 0.526 local terms energy: -139.801416 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -464.550634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.550634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.317508 (E_RNA) where: Base-Base interactions energy: -350.491 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.449 local terms energy: -127.378036 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 13.767 (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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -454.376068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.376068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.742295 (E_RNA) where: Base-Base interactions energy: -347.739 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.439 local terms energy: -120.564634 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 14.366 (S_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: 96 Temperature: 1.350000 Total energy: -398.596664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.596664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.251376 (E_RNA) where: Base-Base interactions energy: -306.073 where: short stacking energy: -112.465 Base-Backbone interact. energy: -1.117 local terms energy: -111.061226 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 19.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -605.947288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.947288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010029 (E_RNA) where: Base-Base interactions energy: -441.144 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.043 local terms energy: -164.823034 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.100 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: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -601.825799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.825799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950173 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.002 local terms energy: -163.839376 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.094 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: 97 Temperature: 1.000000 Total energy: -574.991567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111294 (E_RNA) where: Base-Base interactions energy: -423.355 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.387 local terms energy: -151.368826 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -47.123 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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -545.779910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.779910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.455078 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.073 local terms energy: -157.021394 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 21.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -552.226671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.441680 (E_RNA) where: Base-Base interactions energy: -395.806 where: short stacking energy: -143.105 Base-Backbone interact. energy: -0.454 local terms energy: -156.181595 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -46.712 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -522.345021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.345021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.782733 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.219 local terms energy: -135.929247 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -519.683803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.683803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.278255 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -149.549 Base-Backbone interact. energy: 1.365 local terms energy: -127.996302 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -473.316735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.316735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.230592 (E_RNA) where: Base-Base interactions energy: -356.904 where: short stacking energy: -135.491 Base-Backbone interact. energy: -1.017 local terms energy: -131.308764 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 15.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -431.909826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.909826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.523388 (E_RNA) where: Base-Base interactions energy: -328.737 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.240 local terms energy: -113.427888 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -392.570874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.570874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.654709 (E_RNA) where: Base-Base interactions energy: -300.301 where: short stacking energy: -117.703 Base-Backbone interact. energy: -0.184 local terms energy: -113.870092 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 19.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -607.003298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.003298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510706 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.001 local terms energy: -163.010754 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.553 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: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -609.511189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.633193 (E_RNA) where: Base-Base interactions energy: -451.401 where: short stacking energy: -180.419 Base-Backbone interact. energy: -0.002 local terms energy: -158.643696 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -573.502554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.502554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.593861 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.178 local terms energy: -157.682487 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -44.706 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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -537.535199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.535199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.580632 (E_RNA) where: Base-Base interactions energy: -393.641 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.000 local terms energy: -160.939482 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 17.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -556.480931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.480931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644074 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -149.682 Base-Backbone interact. energy: -0.405 local terms energy: -145.062627 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -505.326978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.326978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.706400 (E_RNA) where: Base-Base interactions energy: -378.610 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.279 local terms energy: -128.816723 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -478.235074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.235074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.080717 (E_RNA) where: Base-Base interactions energy: -364.268 where: short stacking energy: -132.598 Base-Backbone interact. energy: 3.327 local terms energy: -129.139983 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 11.846 (S_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: 98 Temperature: 1.250000 Total energy: -504.338538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.338538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.283197 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -138.887 Base-Backbone interact. energy: 1.211 local terms energy: -129.039909 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -467.955810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.955810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.970942 (E_RNA) where: Base-Base interactions energy: -353.023 where: short stacking energy: -137.263 Base-Backbone interact. energy: -0.253 local terms energy: -124.093604 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -411.361204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.361204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.554693 (E_RNA) where: Base-Base interactions energy: -297.769 where: short stacking energy: -101.015 Base-Backbone interact. energy: -0.121 local terms energy: -130.665198 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 17.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -602.504128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684893 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.002 local terms energy: -167.667501 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -602.966592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.055146 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.001 local terms energy: -163.987071 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -567.992677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.121110 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -151.364 Base-Backbone interact. energy: -1.375 local terms energy: -159.054796 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -46.537 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: 99 Temperature: 1.050000 Total energy: -568.813325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872763 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.369 local terms energy: -152.969597 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -531.674422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.674422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300303 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.000 local terms energy: -147.293257 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 17.626 (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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -513.750599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.750599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.184300 (E_RNA) where: Base-Base interactions energy: -379.627 where: short stacking energy: -146.111 Base-Backbone interact. energy: 5.178 local terms energy: -140.735463 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -490.662615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.662615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.626790 (E_RNA) where: Base-Base interactions energy: -360.451 where: short stacking energy: -136.783 Base-Backbone interact. energy: 0.294 local terms energy: -144.469969 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 13.964 (S_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: 99 Temperature: 1.250000 Total energy: -469.485723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.485723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.526245 (E_RNA) where: Base-Base interactions energy: -366.813 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.169 local terms energy: -114.581400 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 12.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -491.237648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.237648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.762612 (E_RNA) where: Base-Base interactions energy: -376.585 where: short stacking energy: -145.147 Base-Backbone interact. energy: 0.197 local terms energy: -120.374634 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 5.525 (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: 99 Temperature: 1.350000 Total energy: -421.066141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.066141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.563569 (E_RNA) where: Base-Base interactions energy: -314.529 where: short stacking energy: -130.561 Base-Backbone interact. energy: -0.298 local terms energy: -121.736269 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 15.497 (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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -612.585214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.585214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.771704 (E_RNA) where: Base-Base interactions energy: -450.402 where: short stacking energy: -176.146 Base-Backbone interact. energy: -0.001 local terms energy: -162.368337 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.813429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.813429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.015962 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.000 local terms energy: -162.984237 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.719 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -576.906054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979188 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.422 local terms energy: -151.549991 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -43.487 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -561.304291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.600859 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.288 local terms energy: -148.258906 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -539.323484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.323484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168781 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.044 local terms energy: -161.536869 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 18.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -511.469230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.469230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.464920 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -143.351 Base-Backbone interact. energy: 0.193 local terms energy: -134.776727 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -495.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.198243 (E_RNA) where: Base-Base interactions energy: -373.320 where: short stacking energy: -144.607 Base-Backbone interact. energy: 0.918 local terms energy: -138.188195 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 13.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -477.751704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.751704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.954620 (E_RNA) where: Base-Base interactions energy: -358.114 where: short stacking energy: -139.414 Base-Backbone interact. energy: 0.357 local terms energy: -134.197976 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 14.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -488.060888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.060888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.231129 (E_RNA) where: Base-Base interactions energy: -360.970 where: short stacking energy: -131.401 Base-Backbone interact. energy: 0.067 local terms energy: -129.328812 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 2.170 (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: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -421.124951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.124951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.746573 (E_RNA) where: Base-Base interactions energy: -328.098 where: short stacking energy: -120.023 Base-Backbone interact. energy: -0.074 local terms energy: -107.574869 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 14.622 (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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -610.075592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.075592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.358755 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.002 local terms energy: -172.659133 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -581.398082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.398082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.790684 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.415 local terms energy: -159.635964 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -596.377708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412400 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.007 local terms energy: -161.518650 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -558.758004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.758004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.471557 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.376 local terms energy: -144.361503 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -524.081806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.081806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.788992 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.001 local terms energy: -146.582062 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 19.707 (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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -507.829855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.829855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.168020 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -142.306 Base-Backbone interact. energy: -0.129 local terms energy: -136.899342 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 11.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.937 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -491.827309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.583600 (E_RNA) where: Base-Base interactions energy: -361.376 where: short stacking energy: -136.127 Base-Backbone interact. energy: 0.415 local terms energy: -134.018858 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -502.310135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.310135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.551881 (E_RNA) where: Base-Base interactions energy: -376.337 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.472 local terms energy: -127.743122 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -36.130 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -467.940976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.940976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.066886 (E_RNA) where: Base-Base interactions energy: -352.376 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.563 local terms energy: -133.127322 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 18.126 (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: 101 Temperature: 1.350000 Total energy: -405.156871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.156871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.826405 (E_RNA) where: Base-Base interactions energy: -300.867 where: short stacking energy: -107.821 Base-Backbone interact. energy: 0.076 local terms energy: -119.034825 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 14.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -586.785818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.785818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198581 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.441 local terms energy: -159.918268 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -601.524251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.524251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.860973 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.003 local terms energy: -161.704038 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.081 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -566.402710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.402710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559046 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.211 local terms energy: -150.589917 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -47.684 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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -587.097280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304409 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.041 local terms energy: -157.658923 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -525.091805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.091805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374668 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.013 local terms energy: -143.084984 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 19.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -485.289431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.289431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734102 (E_RNA) where: Base-Base interactions energy: -361.156 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.317 local terms energy: -136.260483 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 12.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -528.712443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.410537 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -148.071 Base-Backbone interact. energy: 0.291 local terms energy: -135.845170 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -507.328094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.328094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.869338 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -141.101 Base-Backbone interact. energy: 3.405 local terms energy: -134.746882 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -410.498567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.498567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.082114 (E_RNA) where: Base-Base interactions energy: -315.642 where: short stacking energy: -122.266 Base-Backbone interact. energy: 1.352 local terms energy: -116.791524 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 20.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -448.740252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.740252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.098749 (E_RNA) where: Base-Base interactions energy: -347.061 where: short stacking energy: -132.259 Base-Backbone interact. energy: -0.643 local terms energy: -117.394271 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 16.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -586.289930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.648850 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.222 local terms energy: -157.843453 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -42.841 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -600.449290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632344 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.156 local terms energy: -168.468116 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -576.833400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204314 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.247 local terms energy: -151.286044 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -591.481768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.481768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.745955 (E_RNA) where: Base-Base interactions energy: -436.845 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.001 local terms energy: -154.899741 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.589 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -535.691381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.691381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.823521 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.652 local terms energy: -160.602200 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 19.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -544.364254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.364254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609543 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -143.388 Base-Backbone interact. energy: 2.170 local terms energy: -144.360513 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -471.576746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.576746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.645756 (E_RNA) where: Base-Base interactions energy: -348.824 where: short stacking energy: -136.956 Base-Backbone interact. energy: -1.516 local terms energy: -130.305892 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -497.135072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.135072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.102123 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -138.782 Base-Backbone interact. energy: 1.973 local terms energy: -136.118255 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -34.787 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: 103 Temperature: 1.300000 Total energy: -428.990541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.990541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.215717 (E_RNA) where: Base-Base interactions energy: -325.802 where: short stacking energy: -131.397 Base-Backbone interact. energy: -0.304 local terms energy: -123.110062 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 20.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -428.464173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.464173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.442593 (E_RNA) where: Base-Base interactions energy: -333.040 where: short stacking energy: -122.934 Base-Backbone interact. energy: 1.632 local terms energy: -112.034732 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 14.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -616.763297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.763297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.919916 (E_RNA) where: Base-Base interactions energy: -443.555 where: short stacking energy: -174.043 Base-Backbone interact. energy: -0.007 local terms energy: -173.357684 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -584.160921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.745971 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.354 local terms energy: -159.457046 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -46.880 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: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -598.073548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398617 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -173.929 Base-Backbone interact. energy: -0.001 local terms energy: -154.872425 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -49.895 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: 104 Temperature: 1.050000 Total energy: -570.265328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.265328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505103 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.168 local terms energy: -148.356441 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -44.733 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -542.506682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.506682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.037541 (E_RNA) where: Base-Base interactions energy: -390.104 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.500 local terms energy: -152.433372 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -519.741070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.741070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.350726 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.042 local terms energy: -145.433396 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 17.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -512.665658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.665658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.990722 (E_RNA) where: Base-Base interactions energy: -373.536 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.715 local terms energy: -141.414975 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -461.918124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.918124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.429016 (E_RNA) where: Base-Base interactions energy: -332.802 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.357 local terms energy: -137.269209 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 8.511 (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: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -444.583332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.583332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.168580 (E_RNA) where: Base-Base interactions energy: -332.096 where: short stacking energy: -128.638 Base-Backbone interact. energy: -0.138 local terms energy: -128.935061 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 16.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -426.330338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.330338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.194231 (E_RNA) where: Base-Base interactions energy: -329.143 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.257 local terms energy: -113.794751 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 16.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -607.765880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.765880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.916384 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.001 local terms energy: -165.681892 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.611 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -607.070992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.070992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.246971 (E_RNA) where: Base-Base interactions energy: -444.609 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.009 local terms energy: -162.628429 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -580.817492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029278 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.244 local terms energy: -156.838810 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -44.394 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -568.900710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.900710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018487 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.201 local terms energy: -152.877951 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -548.381408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.381408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.650149 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -153.051 Base-Backbone interact. energy: 2.169 local terms energy: -143.358376 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -512.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444180 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -145.024 Base-Backbone interact. energy: 1.479 local terms energy: -135.884019 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 2.892 (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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -521.247288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.247288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.059435 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.002 local terms energy: -147.123617 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 19.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -460.759614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.759614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.551050 (E_RNA) where: Base-Base interactions energy: -329.884 where: short stacking energy: -119.364 Base-Backbone interact. energy: -1.289 local terms energy: -140.378050 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -444.542374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.542374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.331263 (E_RNA) where: Base-Base interactions energy: -336.587 where: short stacking energy: -128.986 Base-Backbone interact. energy: -1.538 local terms energy: -119.205565 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 12.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -405.669076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.669076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.792060 (E_RNA) where: Base-Base interactions energy: -307.146 where: short stacking energy: -124.239 Base-Backbone interact. energy: -0.213 local terms energy: -114.433143 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 16.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -612.036467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.036467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.265311 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.122 local terms energy: -164.170388 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -617.696539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.696539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.784800 (E_RNA) where: Base-Base interactions energy: -453.081 where: short stacking energy: -176.194 Base-Backbone interact. energy: -0.000 local terms energy: -165.128504 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -583.637456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.637456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903004 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.184 local terms energy: -163.326442 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -46.146 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -571.765491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.892004 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.523 local terms energy: -154.766582 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -42.270 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -539.048769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.048769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.505800 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -148.603 Base-Backbone interact. energy: 1.730 local terms energy: -141.572692 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -510.506672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.506672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.859060 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.324 local terms energy: -132.433761 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -525.025945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.025945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.417609 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.003 local terms energy: -148.840898 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 17.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -449.677868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.677868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.280138 (E_RNA) where: Base-Base interactions energy: -340.914 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.402 local terms energy: -115.964270 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -416.820638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.820638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.374967 (E_RNA) where: Base-Base interactions energy: -314.088 where: short stacking energy: -119.927 Base-Backbone interact. energy: 0.427 local terms energy: -112.714237 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -34.626 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -437.653914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.653914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.282300 (E_RNA) where: Base-Base interactions energy: -340.059 where: short stacking energy: -125.342 Base-Backbone interact. energy: 0.122 local terms energy: -113.346196 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 15.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -606.264235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.264235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.384808 (E_RNA) where: Base-Base interactions energy: -444.316 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.004 local terms energy: -162.064647 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.376 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: 107 Temperature: 0.950000 Total energy: -586.017952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.017952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324140 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.715 local terms energy: -152.917914 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -599.967558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.967558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218611 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.004 local terms energy: -162.149088 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.404 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -569.075836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.075836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215408 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.659 local terms energy: -155.409377 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -531.468452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.468452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937170 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.473 local terms energy: -132.601232 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -514.464465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.464465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.515876 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.190 local terms energy: -142.813202 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 20.051 (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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -505.772895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.772895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.289098 (E_RNA) where: Base-Base interactions energy: -373.629 where: short stacking energy: -140.220 Base-Backbone interact. energy: 0.723 local terms energy: -135.938509 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -464.513934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.513934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.855299 (E_RNA) where: Base-Base interactions energy: -342.155 where: short stacking energy: -128.877 Base-Backbone interact. energy: -0.766 local terms energy: -127.933882 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 6.341 (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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -416.161633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.161633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.478332 (E_RNA) where: Base-Base interactions energy: -309.812 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.336 local terms energy: -112.331095 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 6.317 (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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -440.298283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.298283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.151151 (E_RNA) where: Base-Base interactions energy: -329.122 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.803 local terms energy: -126.225810 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 15.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -584.850623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.850623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.304112 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.181 local terms energy: -159.146231 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -595.685543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.685543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.876534 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.002 local terms energy: -158.554836 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -49.157 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: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -601.447351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096478 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.042 local terms energy: -166.173729 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -571.407615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.407615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.655261 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.144 local terms energy: -151.709349 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -514.170084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.170084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420233 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.005 local terms energy: -135.831359 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 22.250 (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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -536.997723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.997723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.376731 (E_RNA) where: Base-Base interactions energy: -403.403 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.313 local terms energy: -133.659998 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -37.075 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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -495.622982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.622982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.861428 (E_RNA) where: Base-Base interactions energy: -365.353 where: short stacking energy: -142.097 Base-Backbone interact. energy: 0.015 local terms energy: -132.523064 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -464.500630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.500630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649553 (E_RNA) where: Base-Base interactions energy: -343.683 where: short stacking energy: -134.051 Base-Backbone interact. energy: 2.768 local terms energy: -126.734688 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -463.489991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.489991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.172883 (E_RNA) where: Base-Base interactions energy: -353.440 where: short stacking energy: -129.821 Base-Backbone interact. energy: -0.323 local terms energy: -122.410191 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 12.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -402.465206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.465206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.663414 (E_RNA) where: Base-Base interactions energy: -299.297 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.370 local terms energy: -112.996206 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -590.704125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.704125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.857410 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.275 local terms energy: -161.634104 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -604.152545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.152545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.656696 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.365 local terms energy: -167.746805 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.506 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -603.432032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528975 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.001 local terms energy: -169.856178 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -579.765268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.765268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055413 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.015 local terms energy: -151.953708 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.467 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -523.830450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.830450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.433058 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.347 local terms energy: -143.316819 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 23.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -533.594978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.594978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.901387 (E_RNA) where: Base-Base interactions energy: -388.118 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.579 local terms energy: -145.204945 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -501.682605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.682605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.493402 (E_RNA) where: Base-Base interactions energy: -366.702 where: short stacking energy: -139.093 Base-Backbone interact. energy: 0.117 local terms energy: -137.907603 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -466.285388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.285388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.792193 (E_RNA) where: Base-Base interactions energy: -342.989 where: short stacking energy: -130.510 Base-Backbone interact. energy: -0.101 local terms energy: -136.701996 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 13.507 (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: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -463.034784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.034784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.483326 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -134.245 Base-Backbone interact. energy: 7.228 local terms energy: -127.295758 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -407.944277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.944277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.311057 (E_RNA) where: Base-Base interactions energy: -305.891 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.800 local terms energy: -113.620364 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 12.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -609.291271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.291271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.368528 (E_RNA) where: Base-Base interactions energy: -442.684 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.008 local terms energy: -166.675723 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -584.457391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.457391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623647 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.594 local terms energy: -154.186708 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -596.073266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.073266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348125 (E_RNA) where: Base-Base interactions energy: -445.841 where: short stacking energy: -174.789 Base-Backbone interact. energy: -0.008 local terms energy: -150.499310 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -585.969649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.969649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.261312 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.017 local terms energy: -157.935046 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -46.333 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -542.276263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.276263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.555632 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -146.130 Base-Backbone interact. energy: 2.382 local terms energy: -140.664334 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -38.763 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -512.554289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.554289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364653 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.001 local terms energy: -138.302524 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 20.810 (S_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: 110 Temperature: 1.200000 Total energy: -502.094144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.094144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857943 (E_RNA) where: Base-Base interactions energy: -366.519 where: short stacking energy: -128.112 Base-Backbone interact. energy: 3.122 local terms energy: -139.461251 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -37.437 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: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -441.467448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.467448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.503807 (E_RNA) where: Base-Base interactions energy: -337.810 where: short stacking energy: -123.006 Base-Backbone interact. energy: 0.390 local terms energy: -116.083716 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 12.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -409.399306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.399306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.793717 (E_RNA) where: Base-Base interactions energy: -313.076 where: short stacking energy: -113.482 Base-Backbone interact. energy: 1.088 local terms energy: -105.805841 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -447.077488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.077488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.196637 (E_RNA) where: Base-Base interactions energy: -330.808 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.966 local terms energy: -121.422605 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -609.048390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.048390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.152068 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -171.814 Base-Backbone interact. energy: 0.596 local terms energy: -165.330493 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.942 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: 111 Temperature: 0.950000 Total energy: -588.322758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.322758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384915 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.804 local terms energy: -155.923327 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -44.637 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -605.849514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.849514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.911826 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.000 local terms energy: -160.155208 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -576.201682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.467449 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.295 local terms energy: -147.967960 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -521.760703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.760703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224631 (E_RNA) where: Base-Base interactions energy: -392.771 where: short stacking energy: -140.036 Base-Backbone interact. energy: 1.616 local terms energy: -131.068954 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -497.807459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.807459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.707753 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -135.248 Base-Backbone interact. energy: 0.366 local terms energy: -132.745529 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -500.263369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.263369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.155501 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.002 local terms energy: -128.024062 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 20.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -471.924956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.924956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.742264 (E_RNA) where: Base-Base interactions energy: -353.589 where: short stacking energy: -140.833 Base-Backbone interact. energy: 0.383 local terms energy: -135.536878 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 16.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -364.092984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.092984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.230222 (E_RNA) where: Base-Base interactions energy: -280.462 where: short stacking energy: -104.958 Base-Backbone interact. energy: -0.536 local terms energy: -103.233110 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -11.752 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 20.137 (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: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -467.505313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.505313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.891976 (E_RNA) where: Base-Base interactions energy: -351.746 where: short stacking energy: -136.247 Base-Backbone interact. energy: 2.072 local terms energy: -125.217781 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 7.387 (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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -608.267797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.267797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.714716 (E_RNA) where: Base-Base interactions energy: -448.760 where: short stacking energy: -176.397 Base-Backbone interact. energy: -0.085 local terms energy: -159.870538 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -51.579 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -586.676659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.676659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197716 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.290 local terms energy: -160.317543 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -590.922022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020488 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.001 local terms energy: -151.124812 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.993 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: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -584.350006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578032 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.001 local terms energy: -157.566233 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.615 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -533.094490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.094490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.415991 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -144.914 Base-Backbone interact. energy: 1.174 local terms energy: -133.563807 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -510.966644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.966644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.706851 (E_RNA) where: Base-Base interactions energy: -378.659 where: short stacking energy: -147.562 Base-Backbone interact. energy: 0.996 local terms energy: -137.043680 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 3.740 (S_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: 112 Temperature: 1.200000 Total energy: -506.133336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.133336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.511855 (E_RNA) where: Base-Base interactions energy: -385.706 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.163 local terms energy: -145.643468 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 25.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -478.927337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.927337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.340845 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -138.527 Base-Backbone interact. energy: 5.263 local terms energy: -138.770433 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 13.414 (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: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -450.876682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.876682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.158689 (E_RNA) where: Base-Base interactions energy: -331.292 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.899 local terms energy: -121.968127 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -37.243 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -357.410864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.410864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.977588 (E_RNA) where: Base-Base interactions energy: -265.188 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.612 local terms energy: -109.128739 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 16.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -605.698333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.698333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.814979 (E_RNA) where: Base-Base interactions energy: -444.386 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.122 local terms energy: -161.306422 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.100 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.039850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.039850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255052 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -176.505 Base-Backbone interact. energy: -0.002 local terms energy: -157.894882 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -578.091736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.091736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245375 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.295 local terms energy: -149.097801 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -586.239616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.471146 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.004 local terms energy: -150.301780 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -534.230929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.230929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.648366 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -148.466 Base-Backbone interact. energy: 1.539 local terms energy: -133.984898 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -497.188039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.188039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.984633 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.018 local terms energy: -145.113682 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 23.797 (S_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: 113 Temperature: 1.200000 Total energy: -506.132992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.132992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.104064 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -145.422 Base-Backbone interact. energy: -0.435 local terms energy: -129.597531 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -36.220 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -473.726667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.726667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.976130 (E_RNA) where: Base-Base interactions energy: -351.324 where: short stacking energy: -126.759 Base-Backbone interact. energy: 0.134 local terms energy: -127.785852 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 5.249 (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: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -436.384919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.384919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.702011 (E_RNA) where: Base-Base interactions energy: -331.870 where: short stacking energy: -133.693 Base-Backbone interact. energy: 1.060 local terms energy: -117.892025 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 12.317 (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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -389.153731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.153731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.158657 (E_RNA) where: Base-Base interactions energy: -289.362 where: short stacking energy: -98.917 Base-Backbone interact. energy: 0.245 local terms energy: -114.267033 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 13.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -604.043307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.043307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.192534 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.001 local terms energy: -166.096582 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -604.135064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226433 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.001 local terms energy: -162.013526 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -580.684824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.684824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125507 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.450 local terms energy: -161.675883 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -583.578939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.578939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779570 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.002 local terms energy: -149.820795 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.655 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: 114 Temperature: 1.100000 Total energy: -531.152674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.152674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.062634 (E_RNA) where: Base-Base interactions energy: -395.526 where: short stacking energy: -154.029 Base-Backbone interact. energy: 0.322 local terms energy: -138.406850 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -495.840974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.840974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.819095 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.075 local terms energy: -134.277919 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 23.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -522.473399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.473399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660399 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -135.266 Base-Backbone interact. energy: 0.735 local terms energy: -138.463287 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -38.085 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -461.420038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.420038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.099122 (E_RNA) where: Base-Base interactions energy: -342.421 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.860 local terms energy: -124.987244 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -422.250131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.250131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.603380 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -120.187 Base-Backbone interact. energy: 0.345 local terms energy: -115.934072 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -429.642698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.642698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.815000 (E_RNA) where: Base-Base interactions energy: -318.518 where: short stacking energy: -115.704 Base-Backbone interact. energy: -2.366 local terms energy: -120.930801 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 12.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -605.380006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.499137 (E_RNA) where: Base-Base interactions energy: -448.260 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.217 local terms energy: -157.021363 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.925 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -606.109664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.109664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.200628 (E_RNA) where: Base-Base interactions energy: -441.752 where: short stacking energy: -173.520 Base-Backbone interact. energy: -0.000 local terms energy: -164.447970 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -588.039919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.039919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069898 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.249 local terms energy: -161.728221 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -597.787382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115545 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.001 local terms energy: -157.868735 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.346 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -543.667419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.667419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.200151 (E_RNA) where: Base-Base interactions energy: -398.259 where: short stacking energy: -144.906 Base-Backbone interact. energy: 1.919 local terms energy: -148.501660 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -515.492041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.492041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.128608 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.572 local terms energy: -146.336906 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -493.847876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.847876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.186445 (E_RNA) where: Base-Base interactions energy: -369.539 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.007 local terms energy: -146.640523 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 22.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -444.977754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.977754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.940250 (E_RNA) where: Base-Base interactions energy: -320.507 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.254 local terms energy: -131.179714 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -466.703916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.703916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.157032 (E_RNA) where: Base-Base interactions energy: -352.800 where: short stacking energy: -131.478 Base-Backbone interact. energy: -0.482 local terms energy: -119.595088 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -449.242751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.242751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.122985 (E_RNA) where: Base-Base interactions energy: -339.102 where: short stacking energy: -129.944 Base-Backbone interact. energy: -0.123 local terms energy: -114.898486 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -614.332151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.332151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.681727 (E_RNA) where: Base-Base interactions energy: -448.997 where: short stacking energy: -176.992 Base-Backbone interact. energy: -0.000 local terms energy: -167.791843 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -602.506987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700527 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.000 local terms energy: -169.602896 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.192 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -598.682198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.682198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164555 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.006 local terms energy: -162.654312 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -584.094411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.094411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390374 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.288 local terms energy: -154.521387 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -45.354 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -534.496801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.496801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.597448 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -144.033 Base-Backbone interact. energy: 3.718 local terms energy: -154.815786 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -525.008616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.434687 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -149.856 Base-Backbone interact. energy: 2.453 local terms energy: -132.794031 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 2.426 (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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -503.949135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.949135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.649432 (E_RNA) where: Base-Base interactions energy: -380.383 where: short stacking energy: -142.098 Base-Backbone interact. energy: -0.076 local terms energy: -145.190770 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 21.700 (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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -435.034238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.034238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.314915 (E_RNA) where: Base-Base interactions energy: -330.963 where: short stacking energy: -120.144 Base-Backbone interact. energy: 4.908 local terms energy: -119.087804 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -467.385959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.385959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.344253 (E_RNA) where: Base-Base interactions energy: -343.308 where: short stacking energy: -126.631 Base-Backbone interact. energy: -0.449 local terms energy: -128.587404 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 4.958 (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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -442.001350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.001350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.510371 (E_RNA) where: Base-Base interactions energy: -334.760 where: short stacking energy: -124.768 Base-Backbone interact. energy: -0.099 local terms energy: -121.652149 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 14.509 (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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -619.121288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.121288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.121288 (E_RNA) where: Base-Base interactions energy: -455.511 where: short stacking energy: -175.807 Base-Backbone interact. energy: -0.001 local terms energy: -163.609185 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -603.147488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.147488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324359 (E_RNA) where: Base-Base interactions energy: -439.623 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.122 local terms energy: -163.578551 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.743 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -594.257574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.436104 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.001 local terms energy: -158.739092 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -573.428785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.428785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532488 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.667 local terms energy: -151.225434 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -525.799093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.799093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.489198 (E_RNA) where: Base-Base interactions energy: -382.835 where: short stacking energy: -142.204 Base-Backbone interact. energy: 0.123 local terms energy: -143.776858 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -39.715 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -505.308408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.308408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845070 (E_RNA) where: Base-Base interactions energy: -383.233 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.001 local terms energy: -146.611109 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 24.537 (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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -508.134532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.134532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.123574 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -142.639 Base-Backbone interact. energy: 4.228 local terms energy: -129.691673 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.556 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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -464.294717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.294717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.813820 (E_RNA) where: Base-Base interactions energy: -339.203 where: short stacking energy: -130.101 Base-Backbone interact. energy: -1.137 local terms energy: -130.473812 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -34.020 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: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -449.231925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.231925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.359055 (E_RNA) where: Base-Base interactions energy: -336.073 where: short stacking energy: -129.285 Base-Backbone interact. energy: 2.190 local terms energy: -126.529550 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -458.353535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.353535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.171341 (E_RNA) where: Base-Base interactions energy: -332.641 where: short stacking energy: -125.438 Base-Backbone interact. energy: 1.388 local terms energy: -137.919018 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -611.638107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.638107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.014861 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.001 local terms energy: -168.021015 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -48.902 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -604.375757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.375757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520124 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.004 local terms energy: -163.309409 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -595.480689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.480689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396447 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.056 local terms energy: -161.022026 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -572.642607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779450 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.436 local terms energy: -149.828639 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -530.877639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.877639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345934 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.002 local terms energy: -155.282172 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 28.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -544.500722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.500722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.940086 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -148.886 Base-Backbone interact. energy: 0.507 local terms energy: -137.016818 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -478.690821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.690821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.524083 (E_RNA) where: Base-Base interactions energy: -353.561 where: short stacking energy: -136.437 Base-Backbone interact. energy: -1.291 local terms energy: -126.672825 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -504.672623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.672623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.963098 (E_RNA) where: Base-Base interactions energy: -373.611 where: short stacking energy: -142.246 Base-Backbone interact. energy: 6.524 local terms energy: -141.875624 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -431.852760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.852760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.390802 (E_RNA) where: Base-Base interactions energy: -320.521 where: short stacking energy: -122.289 Base-Backbone interact. energy: 0.123 local terms energy: -123.993113 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 12.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -431.811845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.811845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.680812 (E_RNA) where: Base-Base interactions energy: -310.656 where: short stacking energy: -117.707 Base-Backbone interact. energy: -0.448 local terms energy: -125.929892 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.921028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.921028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.282920 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.000 local terms energy: -159.915315 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -51.821 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -605.347662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.347662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.811871 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.156 local terms energy: -165.180835 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.598 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -592.034982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.210798 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.002 local terms energy: -161.561126 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -540.259416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.259416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.963577 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.042 local terms energy: -158.008503 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 27.704 (S_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: 119 Temperature: 1.100000 Total energy: -573.526916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.820297 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.978 local terms energy: -154.302127 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -539.402988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.402988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797039 (E_RNA) where: Base-Base interactions energy: -399.662 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.251 local terms energy: -141.718410 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -485.957550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.957550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.997582 (E_RNA) where: Base-Base interactions energy: -360.925 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.811 local terms energy: -132.261787 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -463.087712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.087712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.437612 (E_RNA) where: Base-Base interactions energy: -341.325 where: short stacking energy: -129.471 Base-Backbone interact. energy: 0.736 local terms energy: -139.848893 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 17.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -476.715028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.715028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.174688 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -130.687 Base-Backbone interact. energy: -0.043 local terms energy: -120.643586 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 3.460 (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: 119 Temperature: 1.350000 Total energy: -440.453727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.453727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.388417 (E_RNA) where: Base-Base interactions energy: -331.070 where: short stacking energy: -123.675 Base-Backbone interact. energy: 2.278 local terms energy: -120.597233 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -613.600748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.600748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.825975 (E_RNA) where: Base-Base interactions energy: -447.320 where: short stacking energy: -176.238 Base-Backbone interact. energy: -0.002 local terms energy: -166.503708 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -601.484657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.484657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176542 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.001 local terms energy: -169.664322 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -606.177833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.250138 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.004 local terms energy: -166.452167 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -50.436 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -536.112928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.112928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.768743 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.000 local terms energy: -154.498840 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 27.656 (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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -568.750208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.750208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216479 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.250 local terms energy: -150.783420 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -520.524697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.524697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.650393 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.660 local terms energy: -132.787340 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -468.918448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.918448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.645773 (E_RNA) where: Base-Base interactions energy: -344.227 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.508 local terms energy: -137.910699 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 13.727 (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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -477.038907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.038907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.468020 (E_RNA) where: Base-Base interactions energy: -347.900 where: short stacking energy: -128.620 Base-Backbone interact. energy: -1.245 local terms energy: -130.323470 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -38.571 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: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -487.104710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.104710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.694610 (E_RNA) where: Base-Base interactions energy: -362.128 where: short stacking energy: -134.827 Base-Backbone interact. energy: 0.247 local terms energy: -128.814022 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -457.704193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.704193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.347916 (E_RNA) where: Base-Base interactions energy: -348.623 where: short stacking energy: -134.130 Base-Backbone interact. energy: 2.578 local terms energy: -119.302586 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 7.644 (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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -614.674291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.674291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.939834 (E_RNA) where: Base-Base interactions energy: -445.285 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.000 local terms energy: -169.654236 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -607.306547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.306547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.871498 (E_RNA) where: Base-Base interactions energy: -446.270 where: short stacking energy: -175.766 Base-Backbone interact. energy: -0.001 local terms energy: -161.600488 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -605.518236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.518236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.906847 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.000 local terms energy: -168.144980 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -575.408113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.408113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.443201 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.470 local terms energy: -152.092853 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -521.279098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.279098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.983465 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.001 local terms energy: -147.415159 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 27.704 (S_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: 121 Temperature: 1.150000 Total energy: -511.998840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.998840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.258700 (E_RNA) where: Base-Base interactions energy: -375.346 where: short stacking energy: -145.341 Base-Backbone interact. energy: -1.040 local terms energy: -138.872874 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -37.633 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: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -453.245609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.245609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.523879 (E_RNA) where: Base-Base interactions energy: -343.728 where: short stacking energy: -124.948 Base-Backbone interact. energy: 1.840 local terms energy: -127.636314 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 16.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -488.098442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.098442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.451770 (E_RNA) where: Base-Base interactions energy: -354.692 where: short stacking energy: -121.723 Base-Backbone interact. energy: 0.422 local terms energy: -136.182087 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -477.312402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.312402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.874539 (E_RNA) where: Base-Base interactions energy: -357.117 where: short stacking energy: -133.711 Base-Backbone interact. energy: -0.504 local terms energy: -121.253418 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -35.045 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -466.487861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.487861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.011418 (E_RNA) where: Base-Base interactions energy: -344.218 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.878 local terms energy: -129.914958 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -597.251403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.251403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328839 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.004 local terms energy: -158.218456 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.730 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -604.432164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.584575 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.001 local terms energy: -165.401052 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -52.267 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: 122 Temperature: 1.000000 Total energy: -578.251429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530638 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.178 local terms energy: -153.945169 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -586.606829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.606829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765852 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.003 local terms energy: -155.938551 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -514.210531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.210531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.651049 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -135.847 Base-Backbone interact. energy: -1.073 local terms energy: -140.936219 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -519.365699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.365699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.176181 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.001 local terms energy: -144.093160 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 25.810 (S_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: 122 Temperature: 1.200000 Total energy: -485.098817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.098817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.656372 (E_RNA) where: Base-Base interactions energy: -353.320 where: short stacking energy: -131.693 Base-Backbone interact. energy: -1.531 local terms energy: -134.805057 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -37.864 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -462.344908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.344908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.965193 (E_RNA) where: Base-Base interactions energy: -352.037 where: short stacking energy: -137.106 Base-Backbone interact. energy: 0.859 local terms energy: -124.787332 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 13.620 (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: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -480.636021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.636021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.216879 (E_RNA) where: Base-Base interactions energy: -363.447 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.730 local terms energy: -118.039583 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 1.581 (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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -446.980128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.980128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.742792 (E_RNA) where: Base-Base interactions energy: -331.023 where: short stacking energy: -119.164 Base-Backbone interact. energy: -0.562 local terms energy: -119.157899 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -609.616026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.802502 (E_RNA) where: Base-Base interactions energy: -435.257 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.001 local terms energy: -174.544969 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -608.434464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.434464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.611322 (E_RNA) where: Base-Base interactions energy: -452.599 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.449 local terms energy: -155.563445 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.405 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -577.558619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.787911 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -160.254 Base-Backbone interact. energy: 1.499 local terms energy: -152.705944 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -46.278 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -592.668284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989593 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.001 local terms energy: -153.193134 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -525.874151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.874151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.032930 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -142.650 Base-Backbone interact. energy: 0.873 local terms energy: -145.972445 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -522.038768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.038768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.420057 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.009 local terms energy: -144.371186 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 26.381 (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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -488.950936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.950936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.119021 (E_RNA) where: Base-Base interactions energy: -359.466 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.970 local terms energy: -132.683448 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -37.812 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -493.810495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.810495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394931 (E_RNA) where: Base-Base interactions energy: -366.024 where: short stacking energy: -131.250 Base-Backbone interact. energy: -1.499 local terms energy: -127.872088 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -34.842 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -440.397486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.397486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.220931 (E_RNA) where: Base-Base interactions energy: -333.994 where: short stacking energy: -126.277 Base-Backbone interact. energy: -0.739 local terms energy: -122.487753 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 16.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -445.148982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.148982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.760807 (E_RNA) where: Base-Base interactions energy: -320.990 where: short stacking energy: -127.416 Base-Backbone interact. energy: -1.280 local terms energy: -128.737416 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.297205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.297205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.365516 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.041 local terms energy: -172.523812 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -601.856223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.856223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.146694 (E_RNA) where: Base-Base interactions energy: -435.412 where: short stacking energy: -169.425 Base-Backbone interact. energy: 0.349 local terms energy: -167.084077 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.978 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -595.923982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.178939 (E_RNA) where: Base-Base interactions energy: -440.322 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.002 local terms energy: -158.071796 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -580.230711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.230711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.042650 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -167.467 Base-Backbone interact. energy: -1.545 local terms energy: -155.520115 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -536.901772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.901772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.987458 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.001 local terms energy: -153.517524 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 28.086 (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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -514.255214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.255214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.464272 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.177 local terms energy: -132.331225 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -491.127768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.127768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.177928 (E_RNA) where: Base-Base interactions energy: -356.994 where: short stacking energy: -129.238 Base-Backbone interact. energy: 1.929 local terms energy: -138.113783 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 2.050 (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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -472.130824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.130824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.533450 (E_RNA) where: Base-Base interactions energy: -335.108 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.578 local terms energy: -142.846793 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 6.403 (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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -430.685191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.685191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.433644 (E_RNA) where: Base-Base interactions energy: -319.087 where: short stacking energy: -124.770 Base-Backbone interact. energy: 2.817 local terms energy: -127.164260 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -413.404763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.404763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.692772 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -121.109 Base-Backbone interact. energy: 0.924 local terms energy: -105.674147 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 11.288 (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: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -615.594662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.594662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.741600 (E_RNA) where: Base-Base interactions energy: -446.808 where: short stacking energy: -177.085 Base-Backbone interact. energy: -0.002 local terms energy: -168.932416 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -52.922 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: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -599.271066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.481636 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.002 local terms energy: -167.213602 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.025 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -590.769832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.151123 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.632 local terms energy: -153.556060 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -555.125943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.125943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485767 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.294 local terms energy: -139.401939 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -520.211876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.211876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.101500 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.002 local terms energy: -147.674701 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 28.890 (S_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: 125 Temperature: 1.150000 Total energy: -521.390862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.390862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.087995 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -141.527 Base-Backbone interact. energy: -0.213 local terms energy: -138.165940 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -36.344 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: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -504.705611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.705611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.880899 (E_RNA) where: Base-Base interactions energy: -376.837 where: short stacking energy: -137.236 Base-Backbone interact. energy: 1.368 local terms energy: -134.412114 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 5.175 (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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -502.992439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.992439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.201973 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.194 local terms energy: -133.195467 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -410.431677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.431677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.548605 (E_RNA) where: Base-Base interactions energy: -309.794 where: short stacking energy: -109.433 Base-Backbone interact. energy: 0.268 local terms energy: -116.022922 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 15.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -400.331097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.331097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.504688 (E_RNA) where: Base-Base interactions energy: -302.870 where: short stacking energy: -120.313 Base-Backbone interact. energy: 2.290 local terms energy: -111.953962 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -604.235750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.235750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.357510 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.003 local terms energy: -163.642896 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -49.702 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -603.845162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.028156 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.000 local terms energy: -164.466564 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -576.531121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710193 (E_RNA) where: Base-Base interactions energy: -427.587 where: short stacking energy: -162.024 Base-Backbone interact. energy: -1.237 local terms energy: -147.886588 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -609.373418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.373418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.661738 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.289 local terms energy: -166.594704 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -51.351 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -530.404578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.404578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.936161 (E_RNA) where: Base-Base interactions energy: -401.773 where: short stacking energy: -154.016 Base-Backbone interact. energy: 2.908 local terms energy: -133.445949 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -524.027136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.027136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660746 (E_RNA) where: Base-Base interactions energy: -403.458 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.001 local terms energy: -148.201286 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 27.634 (S_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: 126 Temperature: 1.200000 Total energy: -569.301226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731805 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.003 local terms energy: -151.024772 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -511.807070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.807070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.406318 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.278 local terms energy: -132.085999 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -37.601 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -479.602820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.602820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.122462 (E_RNA) where: Base-Base interactions energy: -360.627 where: short stacking energy: -132.791 Base-Backbone interact. energy: 0.426 local terms energy: -124.312184 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -428.267159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.267159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.878813 (E_RNA) where: Base-Base interactions energy: -316.037 where: short stacking energy: -118.729 Base-Backbone interact. energy: 0.165 local terms energy: -125.007019 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 12.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.109069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.109069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.245321 (E_RNA) where: Base-Base interactions energy: -447.291 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.075 local terms energy: -160.879826 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -583.883284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363595 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -159.607 Base-Backbone interact. energy: -1.088 local terms energy: -155.618882 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -46.181 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -593.587844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.587844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789024 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.002 local terms energy: -159.714148 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -545.671345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.936541 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -158.637 Base-Backbone interact. energy: 5.646 local terms energy: -136.925340 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -585.051022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274954 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.239 local terms energy: -154.045973 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -575.133383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.133383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808191 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.007 local terms energy: -149.809481 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.920 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: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -513.391830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.391830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.092944 (E_RNA) where: Base-Base interactions energy: -391.997 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.212 local terms energy: -148.883763 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 27.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -494.187965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.187965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.954956 (E_RNA) where: Base-Base interactions energy: -381.419 where: short stacking energy: -146.417 Base-Backbone interact. energy: 1.609 local terms energy: -118.144318 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 3.767 (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: 127 Temperature: 1.300000 Total energy: -486.048385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.048385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.760957 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -136.080 Base-Backbone interact. energy: 6.205 local terms energy: -129.906790 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -416.591155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.591155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.321084 (E_RNA) where: Base-Base interactions energy: -314.200 where: short stacking energy: -122.702 Base-Backbone interact. energy: 1.201 local terms energy: -116.321873 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 12.730 (S_DIST_RNA) chem. 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: -589.345577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.345577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557514 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -162.192 Base-Backbone interact. energy: 0.981 local terms energy: -165.870019 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -598.444687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532775 (E_RNA) where: Base-Base interactions energy: -443.236 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.002 local terms energy: -155.294716 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.774 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -550.556684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.556684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.270337 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -145.806 Base-Backbone interact. energy: 0.240 local terms energy: -147.088163 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -37.579 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: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -594.281461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522508 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.125 local terms energy: -157.852137 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -573.265233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.265233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.463071 (E_RNA) where: Base-Base interactions energy: -419.234 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.159 local terms energy: -154.069526 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -48.842 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -585.147601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273948 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.001 local terms energy: -154.970540 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -498.404199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.404199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.189150 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.003 local terms energy: -138.053992 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 27.785 (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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -494.711150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.711150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.365499 (E_RNA) where: Base-Base interactions energy: -381.576 where: short stacking energy: -140.524 Base-Backbone interact. energy: 2.651 local terms energy: -116.440444 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -35.307 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: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -473.436781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.436781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.434351 (E_RNA) where: Base-Base interactions energy: -345.274 where: short stacking energy: -127.904 Base-Backbone interact. energy: -0.450 local terms energy: -134.303011 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -426.671692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.671692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.901806 (E_RNA) where: Base-Base interactions energy: -317.296 where: short stacking energy: -120.662 Base-Backbone interact. energy: -0.106 local terms energy: -125.499582 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 16.230 (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: 129 Temperature: 0.900000 Total energy: -592.618535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.618535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945801 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.431 local terms energy: -157.645804 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -601.891905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.995806 (E_RNA) where: Base-Base interactions energy: -441.183 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.001 local terms energy: -160.811783 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -546.194864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.194864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.472377 (E_RNA) where: Base-Base interactions energy: -412.982 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.170 local terms energy: -133.320216 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -580.318472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776653 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.005 local terms energy: -148.008079 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -579.846255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.846255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151646 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.002 local terms energy: -151.060188 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -576.081152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.081152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336007 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.007 local terms energy: -144.855698 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -502.050220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.050220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.542904 (E_RNA) where: Base-Base interactions energy: -380.386 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.643 local terms energy: -147.514289 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 26.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -497.315189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.315189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.456258 (E_RNA) where: Base-Base interactions energy: -363.946 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.495 local terms energy: -139.015263 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 6.141 (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: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -514.508492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.508492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.984865 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.276 local terms energy: -133.801098 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -450.484628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.484628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.089380 (E_RNA) where: Base-Base interactions energy: -343.279 where: short stacking energy: -135.454 Base-Backbone interact. energy: -1.371 local terms energy: -119.439566 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 13.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -612.241069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.241069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.506200 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -174.274 Base-Backbone interact. energy: -0.001 local terms energy: -161.458467 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -575.568439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.568439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747784 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -159.062 Base-Backbone interact. energy: -1.256 local terms energy: -149.781198 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -597.497940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.497940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.630737 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.017 local terms energy: -158.879234 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -50.015 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: 130 Temperature: 1.050000 Total energy: -533.742235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.742235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189888 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.381 local terms energy: -146.112296 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -581.336463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.336463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657210 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.280 local terms energy: -154.809305 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -573.089910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.089910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.562489 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.003 local terms energy: -146.300710 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -499.805146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446642 (E_RNA) where: Base-Base interactions energy: -379.100 where: short stacking energy: -140.953 Base-Backbone interact. energy: 7.320 local terms energy: -135.255463 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -510.791252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.791252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681647 (E_RNA) where: Base-Base interactions energy: -394.126 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.001 local terms energy: -143.554512 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 26.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -504.601376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.601376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.158454 (E_RNA) where: Base-Base interactions energy: -374.615 where: short stacking energy: -141.022 Base-Backbone interact. energy: 0.587 local terms energy: -132.130065 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -431.237737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.237737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.898239 (E_RNA) where: Base-Base interactions energy: -332.060 where: short stacking energy: -120.239 Base-Backbone interact. energy: 1.743 local terms energy: -114.581384 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 13.661 (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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -613.897792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.897792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.282170 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -176.428 Base-Backbone interact. energy: -0.001 local terms energy: -174.709031 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -605.125598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365071 (E_RNA) where: Base-Base interactions energy: -440.591 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.272 local terms energy: -164.502094 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -53.034 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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -572.021532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.328566 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.619 local terms energy: -146.295799 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -605.870543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.870543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138529 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -174.700 Base-Backbone interact. energy: -0.008 local terms energy: -162.322090 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -545.917832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.917832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.476850 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -151.073 Base-Backbone interact. energy: -1.085 local terms energy: -136.890382 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -39.249 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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -572.898865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.309897 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.003 local terms energy: -153.524889 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -508.268492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.268492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762476 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.205 local terms energy: -131.249701 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -495.061066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.061066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184352 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.145 local terms energy: -140.479098 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 27.123 (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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -476.349511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.349511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.823637 (E_RNA) where: Base-Base interactions energy: -355.536 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.323 local terms energy: -126.964458 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 6.474 (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: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -444.581137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.581137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.937160 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -131.586 Base-Backbone interact. energy: -2.378 local terms energy: -123.409533 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 13.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -613.460288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.460288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.630945 (E_RNA) where: Base-Base interactions energy: -441.597 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.000 local terms energy: -172.033658 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -601.752506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878542 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.003 local terms energy: -161.941881 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -574.973138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.973138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251843 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.122 local terms energy: -158.082945 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -594.240225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.240225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327259 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.000 local terms energy: -160.790242 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.269 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -591.248901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.413821 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.165 local terms energy: -163.146870 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -523.674323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.674323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.910221 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -145.089 Base-Backbone interact. energy: 0.802 local terms energy: -124.611477 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -516.903746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.903746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542324 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.681 local terms energy: -141.820654 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -522.227068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978907 (E_RNA) where: Base-Base interactions energy: -394.358 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.042 local terms energy: -156.579248 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 28.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -506.089741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.089741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.229272 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.113 local terms energy: -135.281476 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -450.397297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.397297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.814277 (E_RNA) where: Base-Base interactions energy: -344.336 where: short stacking energy: -129.674 Base-Backbone interact. energy: 0.048 local terms energy: -122.526521 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 16.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -623.573198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.573198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.718600 (E_RNA) where: Base-Base interactions energy: -453.688 where: short stacking energy: -180.056 Base-Backbone interact. energy: -0.018 local terms energy: -170.012821 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -586.203676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.203676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664608 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.856 local terms energy: -152.485595 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.076 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: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -592.193920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.193920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522269 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.000 local terms energy: -167.676440 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -588.122288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254310 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.045 local terms energy: -160.024194 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -587.241939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.446061 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.001 local terms energy: -161.171572 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -516.793716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.793716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.883302 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.290 local terms energy: -134.374566 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -528.107545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.107545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.631542 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.744 local terms energy: -141.201589 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -494.803843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.803843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.815272 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -126.652 Base-Backbone interact. energy: -0.449 local terms energy: -135.442329 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -501.796532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.860962 (E_RNA) where: Base-Base interactions energy: -389.111 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.083 local terms energy: -139.667210 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 27.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -451.566371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.566371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.571769 (E_RNA) where: Base-Base interactions energy: -343.030 where: short stacking energy: -133.564 Base-Backbone interact. energy: 0.626 local terms energy: -122.168080 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 13.005 (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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -607.928602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.928602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.264545 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.004 local terms energy: -162.406026 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -572.705621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880665 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.239 local terms energy: -152.391366 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -584.197398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.778234 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.015 local terms energy: -149.767021 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -50.972 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -592.669613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896858 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.001 local terms energy: -157.444440 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -583.115811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.225130 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.000 local terms energy: -156.021704 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -48.794 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -522.231111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.231111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.062659 (E_RNA) where: Base-Base interactions energy: -383.550 where: short stacking energy: -146.048 Base-Backbone interact. energy: -0.313 local terms energy: -139.529537 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -521.728865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.728865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.250258 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -150.079 Base-Backbone interact. energy: 0.345 local terms energy: -127.230239 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -482.572247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.572247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.091735 (E_RNA) where: Base-Base interactions energy: -360.636 where: short stacking energy: -132.241 Base-Backbone interact. energy: 0.825 local terms energy: -127.280758 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 4.519 (S_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: 134 Temperature: 1.300000 Total energy: -494.874666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.331000 (E_RNA) where: Base-Base interactions energy: -382.560 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.506 local terms energy: -139.265448 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 27.456 (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: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -437.462737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.462737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.528835 (E_RNA) where: Base-Base interactions energy: -329.338 where: short stacking energy: -129.193 Base-Backbone interact. energy: 0.360 local terms energy: -121.550481 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 13.066 (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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -604.068330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.068330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.108756 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.001 local terms energy: -166.247322 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -596.679478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.679478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.842116 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.157 local terms energy: -161.745652 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -52.265 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: 135 Temperature: 1.000000 Total energy: -565.759923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.759923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.091335 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -154.787 Base-Backbone interact. energy: -1.035 local terms energy: -148.001601 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -41.747 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: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -589.872560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067298 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.001 local terms energy: -161.781586 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -49.280 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: 135 Temperature: 1.100000 Total energy: -582.668710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.668710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851630 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.001 local terms energy: -149.059380 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -523.496450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.496450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.081059 (E_RNA) where: Base-Base interactions energy: -386.133 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.328 local terms energy: -138.224255 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -524.474652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.474652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.734534 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.459 local terms energy: -131.219652 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -500.836540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.836540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.721923 (E_RNA) where: Base-Base interactions energy: -386.296 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.005 local terms energy: -141.420852 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 26.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -482.901464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.901464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.764244 (E_RNA) where: Base-Base interactions energy: -374.487 where: short stacking energy: -133.875 Base-Backbone interact. energy: -0.241 local terms energy: -109.036135 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.200 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -435.376347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.376347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.266338 (E_RNA) where: Base-Base interactions energy: -329.108 where: short stacking energy: -129.127 Base-Backbone interact. energy: -0.834 local terms energy: -117.324211 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 11.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -602.687720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.687720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.889226 (E_RNA) where: Base-Base interactions energy: -449.042 where: short stacking energy: -175.369 Base-Backbone interact. energy: -0.002 local terms energy: -153.845434 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.827 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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -603.280510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.280510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511035 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.003 local terms energy: -163.719521 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -52.166 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -595.110600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.110600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.635209 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.001 local terms energy: -158.497009 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -563.312314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782922 (E_RNA) where: Base-Base interactions energy: -416.664 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.340 local terms energy: -146.779414 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -41.885 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: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -583.474424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.474424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840321 (E_RNA) where: Base-Base interactions energy: -431.397 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.001 local terms energy: -152.935047 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -529.579704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.579704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.290168 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.386 local terms energy: -138.819482 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -503.972740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.972740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.893990 (E_RNA) where: Base-Base interactions energy: -376.985 where: short stacking energy: -132.730 Base-Backbone interact. energy: -1.000 local terms energy: -127.909023 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -495.609678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.609678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.566157 (E_RNA) where: Base-Base interactions energy: -385.775 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.011 local terms energy: -139.780480 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 29.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -500.498658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.498658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.086836 (E_RNA) where: Base-Base interactions energy: -371.599 where: short stacking energy: -129.386 Base-Backbone interact. energy: 0.707 local terms energy: -130.611185 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -455.853380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.853380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.856935 (E_RNA) where: Base-Base interactions energy: -343.646 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.050 local terms energy: -125.161105 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 13.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -614.907795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.907795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.194871 (E_RNA) where: Base-Base interactions energy: -448.969 where: short stacking energy: -173.913 Base-Backbone interact. energy: -0.000 local terms energy: -166.225481 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -602.299963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.299963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.460185 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.003 local terms energy: -165.100515 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.799 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -598.747994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.747994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913225 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.001 local terms energy: -157.558915 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -591.316492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.858855 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.005 local terms energy: -158.413305 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -569.483515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580844 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.621 local terms energy: -153.079141 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 1.097 (S_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: 137 Temperature: 1.150000 Total energy: -543.852742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.852742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.980571 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -155.999 Base-Backbone interact. energy: -1.362 local terms energy: -140.205612 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -45.350 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: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -542.088890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.088890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589102 (E_RNA) where: Base-Base interactions energy: -401.971 where: short stacking energy: -153.255 Base-Backbone interact. energy: 1.027 local terms energy: -141.645450 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -503.999856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.999856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.245292 (E_RNA) where: Base-Base interactions energy: -369.575 where: short stacking energy: -137.352 Base-Backbone interact. energy: 1.274 local terms energy: -141.944224 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -495.352603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.352603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.114479 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.002 local terms energy: -130.769725 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 28.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -447.901619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.901619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.691216 (E_RNA) where: Base-Base interactions energy: -344.932 where: short stacking energy: -137.815 Base-Backbone interact. energy: 1.743 local terms energy: -115.502679 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 10.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -603.539491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.539491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745862 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.001 local terms energy: -166.116593 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -592.386867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504823 (E_RNA) where: Base-Base interactions energy: -441.138 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.002 local terms energy: -151.364718 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -48.993 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -596.049758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.049758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203179 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.004 local terms energy: -158.245955 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -598.822296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897289 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.003 local terms energy: -165.637398 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -550.760991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.760991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939636 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -154.781 Base-Backbone interact. energy: 0.025 local terms energy: -137.775238 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -569.002068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.002068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370481 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.209 local terms energy: -154.132446 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -534.726207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.726207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.529381 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -147.355 Base-Backbone interact. energy: 0.689 local terms energy: -138.266068 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -523.925193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.925193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.557334 (E_RNA) where: Base-Base interactions energy: -387.632 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.327 local terms energy: -136.598377 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -491.804364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.804364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613191 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.042 local terms energy: -138.748777 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 26.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -441.691178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.691178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.460887 (E_RNA) where: Base-Base interactions energy: -342.125 where: short stacking energy: -130.159 Base-Backbone interact. energy: 1.514 local terms energy: -117.849484 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 16.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -613.100806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.100806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.446695 (E_RNA) where: Base-Base interactions energy: -447.160 where: short stacking energy: -175.672 Base-Backbone interact. energy: -0.001 local terms energy: -166.285874 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -52.474 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -606.087334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.302061 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.001 local terms energy: -162.901550 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -589.491751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.491751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612261 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.002 local terms energy: -145.506425 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -590.301978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476715 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.000 local terms energy: -163.221851 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -559.193070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.193070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.518651 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.385 local terms energy: -146.663459 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -561.534762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.534762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.789310 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.732 local terms energy: -151.817675 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -45.402 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -537.003066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.511313 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -150.114 Base-Backbone interact. energy: 0.341 local terms energy: -141.919851 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -527.423117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.423117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.897451 (E_RNA) where: Base-Base interactions energy: -398.622 where: short stacking energy: -149.344 Base-Backbone interact. energy: 0.283 local terms energy: -130.558634 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 1.474 (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: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -493.619190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.619190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.503251 (E_RNA) where: Base-Base interactions energy: -385.424 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.001 local terms energy: -135.077705 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 26.884 (S_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: 139 Temperature: 1.350000 Total energy: -451.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.706422 (E_RNA) where: Base-Base interactions energy: -336.106 where: short stacking energy: -124.549 Base-Backbone interact. energy: 2.309 local terms energy: -130.909426 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 12.994 (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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -602.477320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.849238 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.001 local terms energy: -166.922405 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -594.749395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.749395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921156 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.001 local terms energy: -158.894946 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -604.047375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.047375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.580502 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.167 local terms energy: -171.665916 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.758 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -589.131779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.370101 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.000 local terms energy: -157.521570 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -563.197241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.197241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359064 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.431 local terms energy: -146.375463 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -561.020383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.020383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408775 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -150.658 Base-Backbone interact. energy: -1.572 local terms energy: -152.955451 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -528.091845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.091845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.850012 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.657 local terms energy: -135.872132 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -517.082627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.082627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.293107 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -141.642 Base-Backbone interact. energy: 2.058 local terms energy: -137.510053 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -467.569445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.569445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.694442 (E_RNA) where: Base-Base interactions energy: -345.594 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.572 local terms energy: -136.528091 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 15.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -495.373568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.373568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.112229 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.003 local terms energy: -121.427578 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 26.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -604.984398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.984398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.159896 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.001 local terms energy: -168.435938 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.709 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -610.476099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.476099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692103 (E_RNA) where: Base-Base interactions energy: -444.845 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.000 local terms energy: -165.846242 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -589.435177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738010 (E_RNA) where: Base-Base interactions energy: -433.469 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.239 local terms energy: -156.030564 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -578.243062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.243062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329078 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.307 local terms energy: -146.946508 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -44.108 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -585.352503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.764655 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.001 local terms energy: -161.558589 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -541.787784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.787784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.103204 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.668 local terms energy: -134.981797 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -38.297 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -551.782852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.782852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.904517 (E_RNA) where: Base-Base interactions energy: -402.630 where: short stacking energy: -149.871 Base-Backbone interact. energy: 0.421 local terms energy: -149.695517 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -44.234 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -526.092772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.092772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.835852 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -154.174 Base-Backbone interact. energy: 1.415 local terms energy: -125.977724 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -457.387115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.387115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.465992 (E_RNA) where: Base-Base interactions energy: -341.293 where: short stacking energy: -111.259 Base-Backbone interact. energy: -0.776 local terms energy: -127.397100 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -479.416803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.416803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.790497 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -138.265 Base-Backbone interact. energy: 0.747 local terms energy: -139.580755 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 28.374 (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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -612.014035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.014035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.300879 (E_RNA) where: Base-Base interactions energy: -446.451 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.001 local terms energy: -165.849333 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -599.143443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.143443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259860 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.211 local terms energy: -170.348821 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.609 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: 142 Temperature: 1.000000 Total energy: -577.285000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.564161 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.389 local terms energy: -152.528355 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.279 (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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -590.638053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.638053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.701945 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.000 local terms energy: -151.695673 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.523 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: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -587.260792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.260792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610466 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.004 local terms energy: -151.523651 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -50.260 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: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -532.537920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.537920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.862607 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -148.095 Base-Backbone interact. energy: 1.121 local terms energy: -137.191820 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -528.022316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.022316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.324553 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.485 local terms energy: -125.042440 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -549.567259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.567259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.126001 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.416 local terms energy: -146.530001 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -482.315353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.315353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.283434 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.003 local terms energy: -123.822040 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 26.968 (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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -446.717177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.717177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.039506 (E_RNA) where: Base-Base interactions energy: -340.534 where: short stacking energy: -129.329 Base-Backbone interact. energy: -0.476 local terms energy: -121.029544 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 15.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -612.866256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.866256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.983262 (E_RNA) where: Base-Base interactions energy: -448.250 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.002 local terms energy: -164.731066 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -50.770 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.236432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.236432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383127 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.001 local terms energy: -160.869965 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.099 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: 143 Temperature: 1.000000 Total energy: -581.987982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.987982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346535 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -158.358 Base-Backbone interact. energy: 1.180 local terms energy: -159.321284 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -44.833 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: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -595.815620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128960 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.003 local terms energy: -156.479873 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -582.918330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.918330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.206254 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.005 local terms energy: -143.740711 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.899 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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -535.298995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.298995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.661404 (E_RNA) where: Base-Base interactions energy: -394.265 where: short stacking energy: -148.711 Base-Backbone interact. energy: 3.298 local terms energy: -144.693918 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -526.024132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.024132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633695 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -148.443 Base-Backbone interact. energy: -1.267 local terms energy: -136.838139 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -556.067951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.307809 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.922 local terms energy: -144.651830 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -44.338 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -490.602941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.602941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493885 (E_RNA) where: Base-Base interactions energy: -369.173 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.001 local terms energy: -147.320861 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 25.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -448.838355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.838355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.634945 (E_RNA) where: Base-Base interactions energy: -338.668 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.733 local terms energy: -121.233934 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 11.797 (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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -603.233353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.325604 (E_RNA) where: Base-Base interactions energy: -452.310 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.001 local terms energy: -151.015100 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -606.438716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.601176 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.001 local terms energy: -165.013705 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.367 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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -591.604809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.216286 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.002 local terms energy: -155.095028 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -570.600010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.600010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655211 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.465 local terms energy: -157.111657 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -535.364436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.364436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.655537 (E_RNA) where: Base-Base interactions energy: -393.603 where: short stacking energy: -147.100 Base-Backbone interact. energy: -0.669 local terms energy: -141.422613 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -566.783816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.783816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124160 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.001 local terms energy: -146.800583 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -546.147884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.147884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.582186 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -144.054 Base-Backbone interact. energy: -0.252 local terms energy: -144.208220 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -524.142050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.142050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.325540 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.466 local terms energy: -133.170099 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -488.728752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.728752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.017334 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.002 local terms energy: -135.608123 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 26.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -438.698002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.698002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.002800 (E_RNA) where: Base-Base interactions energy: -331.851 where: short stacking energy: -126.133 Base-Backbone interact. energy: -0.241 local terms energy: -119.911083 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 13.305 (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: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -611.187705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.187705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.548991 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.008 local terms energy: -174.711812 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -601.514004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.654510 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.005 local terms energy: -161.375020 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -593.408405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.408405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701893 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.010 local terms energy: -165.886347 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -564.468682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.468682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545720 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.899 local terms energy: -146.213010 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -545.335427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.335427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729713 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -154.951 Base-Backbone interact. energy: 3.128 local terms energy: -139.601832 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -574.688909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928261 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.002 local terms energy: -153.405268 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -535.828365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.828365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.127998 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.133 local terms energy: -140.641350 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -506.503328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.503328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.549236 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.001 local terms energy: -145.849555 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 26.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -512.626193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.626193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.254377 (E_RNA) where: Base-Base interactions energy: -379.771 where: short stacking energy: -138.423 Base-Backbone interact. energy: -0.079 local terms energy: -133.403839 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -443.369060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.369060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.453523 (E_RNA) where: Base-Base interactions energy: -333.065 where: short stacking energy: -132.059 Base-Backbone interact. energy: 0.819 local terms energy: -123.207320 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 12.084 (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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -609.029118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.029118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.259874 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.001 local terms energy: -165.652609 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -604.558166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.558166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802135 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.280 local terms energy: -162.199139 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.547 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -568.646731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256444 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.962 local terms energy: -150.940637 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -44.243 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -585.821478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.821478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931110 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.008 local terms energy: -148.890564 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -589.239115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.239115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682209 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.002 local terms energy: -158.939638 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -539.454077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.454077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.549331 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -150.500 Base-Backbone interact. energy: 1.376 local terms energy: -130.950908 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -504.330754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.330754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.766319 (E_RNA) where: Base-Base interactions energy: -395.383 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.168 local terms energy: -137.215535 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 28.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -543.696538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.016729 (E_RNA) where: Base-Base interactions energy: -404.259 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.342 local terms energy: -140.819893 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -503.415092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.415092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.724870 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -136.703 Base-Backbone interact. energy: -1.347 local terms energy: -125.841563 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -450.442945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.442945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.073602 (E_RNA) where: Base-Base interactions energy: -335.174 where: short stacking energy: -125.715 Base-Backbone interact. energy: 0.552 local terms energy: -126.451958 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.355104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.355104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584695 (E_RNA) where: Base-Base interactions energy: -445.990 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.122 local terms energy: -163.472669 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -598.074139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.315655 (E_RNA) where: Base-Base interactions energy: -442.604 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.002 local terms energy: -155.710202 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -579.687300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.687300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979951 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.523 local terms energy: -154.010857 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -573.737227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839225 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -165.754 Base-Backbone interact. energy: 0.315 local terms energy: -149.316662 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.256 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: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -584.720254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.720254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873743 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.002 local terms energy: -157.305790 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -527.334470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.334470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742939 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.004 local terms energy: -147.773794 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 24.408 (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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -523.100416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.100416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.762864 (E_RNA) where: Base-Base interactions energy: -389.320 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.593 local terms energy: -133.849403 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -40.703 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -539.658272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.658272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899095 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.374 local terms energy: -136.077476 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -511.496164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.496164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.106086 (E_RNA) where: Base-Base interactions energy: -377.103 where: short stacking energy: -143.302 Base-Backbone interact. energy: -1.851 local terms energy: -133.156744 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -435.307845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.307845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.811765 (E_RNA) where: Base-Base interactions energy: -330.390 where: short stacking energy: -120.724 Base-Backbone interact. energy: -1.155 local terms energy: -122.267311 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 18.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -606.348856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.348856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558629 (E_RNA) where: Base-Base interactions energy: -442.373 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.033 local terms energy: -164.152631 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -600.121370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.573743 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.002 local terms energy: -161.328470 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -589.242273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392796 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.058 local terms energy: -157.951465 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -573.955247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289840 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.247 local terms energy: -150.687361 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -601.652232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.652232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844264 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -175.976 Base-Backbone interact. energy: -0.000 local terms energy: -163.367446 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -50.316 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -515.250241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.250241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.368300 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.021 local terms energy: -145.765776 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 28.118 (S_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: 148 Temperature: 1.200000 Total energy: -558.932304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.932304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.250073 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.298 local terms energy: -142.870326 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -518.816551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.816551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.947993 (E_RNA) where: Base-Base interactions energy: -379.051 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.645 local terms energy: -140.252042 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -457.778361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.778361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.309742 (E_RNA) where: Base-Base interactions energy: -339.658 where: short stacking energy: -134.008 Base-Backbone interact. energy: 3.296 local terms energy: -133.947279 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 12.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -486.612523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.612523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.697358 (E_RNA) where: Base-Base interactions energy: -360.135 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.807 local terms energy: -126.797905 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -611.319469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.319469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.527096 (E_RNA) where: Base-Base interactions energy: -446.846 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.002 local terms energy: -164.679000 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -598.831072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.031048 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.001 local terms energy: -164.356609 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.509 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: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -592.440689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544141 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.042 local terms energy: -163.983355 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -49.096 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: 149 Temperature: 1.050000 Total energy: -594.118875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.406093 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.028 local terms energy: -156.883012 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -569.754357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.012435 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.274 local terms energy: -148.952541 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -556.023676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471112 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.441 local terms energy: -141.051307 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -518.763432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.763432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.888897 (E_RNA) where: Base-Base interactions energy: -404.620 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.001 local terms energy: -142.267860 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 28.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -502.826874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.826874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.288843 (E_RNA) where: Base-Base interactions energy: -383.556 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.108 local terms energy: -119.624992 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -464.100264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.100264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.259658 (E_RNA) where: Base-Base interactions energy: -346.310 where: short stacking energy: -128.838 Base-Backbone interact. energy: -0.759 local terms energy: -130.190538 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -499.377283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.377283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.996843 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -142.808 Base-Backbone interact. energy: 1.184 local terms energy: -119.088134 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -612.107768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.107768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271747 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.042 local terms energy: -168.935147 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -50.750 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -597.458673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.458673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.601889 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.935108 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.142 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: 150 Temperature: 1.000000 Total energy: -595.866123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037274 (E_RNA) where: Base-Base interactions energy: -440.072 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.000 local terms energy: -155.964520 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -600.231066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322323 (E_RNA) where: Base-Base interactions energy: -445.177 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.000 local terms energy: -155.144836 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -564.354752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587131 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.266 local terms energy: -143.481739 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -573.067337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.067337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.543908 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.566 local terms energy: -152.188853 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -500.905213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.905213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.501513 (E_RNA) where: Base-Base interactions energy: -377.840 where: short stacking energy: -136.128 Base-Backbone interact. energy: -1.425 local terms energy: -126.237205 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -519.341068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.341068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714452 (E_RNA) where: Base-Base interactions energy: -396.607 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.002 local terms energy: -149.106037 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 26.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -508.827698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.827698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.760540 (E_RNA) where: Base-Base interactions energy: -386.444 where: short stacking energy: -141.617 Base-Backbone interact. energy: 2.058 local terms energy: -125.374595 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -35.051 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -439.403489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.403489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.784905 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -122.302 Base-Backbone interact. energy: -0.161 local terms energy: -129.484518 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 17.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -607.017766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188370 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.002 local terms energy: -158.998412 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -613.132750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.132750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.188905 (E_RNA) where: Base-Base interactions energy: -447.588 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.041 local terms energy: -165.559349 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -598.135580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179540 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.000 local terms energy: -160.016773 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -585.896370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.896370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322977 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.001 local terms energy: -163.956278 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.899 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: 151 Temperature: 1.100000 Total energy: -563.564104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.564104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733039 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -151.244 Base-Backbone interact. energy: -1.271 local terms energy: -148.170192 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.169 (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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -530.613470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.613470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.617703 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.147 local terms energy: -126.697780 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -41.622 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -568.924534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.924534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.521351 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.439 local terms energy: -160.092344 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -506.944183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.944183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.250589 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -143.436 Base-Backbone interact. energy: 3.693 local terms energy: -129.902870 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -494.893176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.893176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.829688 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.022 local terms energy: -145.717078 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 28.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -435.041832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.041832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.771835 (E_RNA) where: Base-Base interactions energy: -323.866 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.232 local terms energy: -125.674659 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 14.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -615.638034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.638034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.923890 (E_RNA) where: Base-Base interactions energy: -455.061 where: short stacking energy: -179.162 Base-Backbone interact. energy: -0.001 local terms energy: -160.861452 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -599.782003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.782003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015924 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.002 local terms energy: -167.117426 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -597.388326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.970626 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.001 local terms energy: -158.171529 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -598.864045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897655 (E_RNA) where: Base-Base interactions energy: -442.963 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.004 local terms energy: -155.930654 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -564.022968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.200896 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -156.564 Base-Backbone interact. energy: 0.560 local terms energy: -145.855999 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -544.622321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.622321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917563 (E_RNA) where: Base-Base interactions energy: -393.517 where: short stacking energy: -147.632 Base-Backbone interact. energy: 0.174 local terms energy: -151.574431 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -572.054078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470166 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.726 local terms energy: -158.898345 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -45.820 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -519.698224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.698224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.601210 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -143.776 Base-Backbone interact. energy: 2.706 local terms energy: -142.109354 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -41.436 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -488.208777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.208777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075320 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.004 local terms energy: -133.063345 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 28.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -436.732123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.732123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.535477 (E_RNA) where: Base-Base interactions energy: -331.992 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.285 local terms energy: -116.258547 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -613.074637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.074637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.488038 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.084 local terms energy: -174.991912 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.375482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.666793 (E_RNA) where: Base-Base interactions energy: -446.578 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.002 local terms energy: -157.086898 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -610.334428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.334428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.552416 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.020 local terms energy: -167.964280 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -576.626803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.741033 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.678 local terms energy: -145.398323 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -581.422572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630540 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.001 local terms energy: -152.916680 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -567.785626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.401915 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.619 local terms energy: -146.606339 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -532.367126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.367126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.845984 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -143.703 Base-Backbone interact. energy: -1.162 local terms energy: -146.169432 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -494.143836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.143836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.491945 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.001 local terms energy: -147.043942 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 27.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -507.276436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.276436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.590937 (E_RNA) where: Base-Base interactions energy: -380.848 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.485 local terms energy: -126.509268 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -462.199114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.199114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.550602 (E_RNA) where: Base-Base interactions energy: -347.502 where: short stacking energy: -132.325 Base-Backbone interact. energy: 0.375 local terms energy: -128.423408 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 13.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -613.965527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.965527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.021241 (E_RNA) where: Base-Base interactions energy: -445.739 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.007 local terms energy: -168.274907 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -52.014 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -607.333518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.435090 (E_RNA) where: Base-Base interactions energy: -443.999 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.001 local terms energy: -163.435099 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -596.444840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.444840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512629 (E_RNA) where: Base-Base interactions energy: -429.882 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.002 local terms energy: -166.628167 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.864 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -582.283432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.421534 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.181 local terms energy: -157.279494 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -44.898 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -585.939336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.939336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.580463 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.001 local terms energy: -157.492694 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -547.503730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.799242 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.257 local terms energy: -143.628776 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -508.737164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.737164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.142151 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.003 local terms energy: -144.563297 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 25.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -513.224556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.396632 (E_RNA) where: Base-Base interactions energy: -391.620 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.368 local terms energy: -121.408134 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -38.168 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -491.616754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.616754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.274007 (E_RNA) where: Base-Base interactions energy: -361.289 where: short stacking energy: -138.545 Base-Backbone interact. energy: -1.922 local terms energy: -130.370613 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -474.882799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.882799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.630037 (E_RNA) where: Base-Base interactions energy: -347.114 where: short stacking energy: -127.964 Base-Backbone interact. energy: -1.556 local terms energy: -138.976338 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -609.535581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.535581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.740484 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.001 local terms energy: -170.994574 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -598.172649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.311713 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.010 local terms energy: -155.848381 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -600.861914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.861914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170574 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.002 local terms energy: -162.393158 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -584.238604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.238604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550685 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.003 local terms energy: -151.133666 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.336 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -564.655819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102915 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.528 local terms energy: -156.994414 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -519.563778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.563778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.541980 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.000 local terms energy: -145.990702 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 24.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -536.801755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.801755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.071926 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -145.026 Base-Backbone interact. energy: -0.364 local terms energy: -144.417018 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -494.694411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.694411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.040502 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.846 local terms energy: -115.416979 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -35.396 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -510.315419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.315419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.763135 (E_RNA) where: Base-Base interactions energy: -380.290 where: short stacking energy: -138.199 Base-Backbone interact. energy: -2.128 local terms energy: -129.345392 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -462.356054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.356054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.235762 (E_RNA) where: Base-Base interactions energy: -340.648 where: short stacking energy: -132.116 Base-Backbone interact. energy: -0.670 local terms energy: -136.899827 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 14.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -614.059476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.059476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.342709 (E_RNA) where: Base-Base interactions energy: -449.346 where: short stacking energy: -176.419 Base-Backbone interact. energy: -0.574 local terms energy: -164.422278 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -608.672050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.672050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785371 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.001 local terms energy: -160.095815 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.300 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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -590.199817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.477218 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.042 local terms energy: -159.722960 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.069 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -588.002963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368765 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.003 local terms energy: -159.531943 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -569.450258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.595862 (E_RNA) where: Base-Base interactions energy: -419.832 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.316 local terms energy: -149.447560 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -46.135 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: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -519.414658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.414658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.603506 (E_RNA) where: Base-Base interactions energy: -390.698 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.043 local terms energy: -155.862368 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 27.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -541.986899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.986899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.534452 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -149.139 Base-Backbone interact. energy: -1.361 local terms energy: -140.154534 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -511.066636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.066636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.929396 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.055 local terms energy: -144.740401 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 6.863 (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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -480.532290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.532290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.646027 (E_RNA) where: Base-Base interactions energy: -358.753 where: short stacking energy: -139.076 Base-Backbone interact. energy: 0.021 local terms energy: -137.047760 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 13.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -512.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.946695 (E_RNA) where: Base-Base interactions energy: -382.254 where: short stacking energy: -143.375 Base-Backbone interact. energy: 0.207 local terms energy: -134.157719 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -610.486534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.486534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.604305 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -174.335 Base-Backbone interact. energy: -0.123 local terms energy: -166.893598 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -606.087267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.538436 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.001 local terms energy: -165.584797 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.276 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -591.582224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.582224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746453 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.000 local terms energy: -159.881264 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.110 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -594.709061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.709061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050273 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.003 local terms energy: -162.816902 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -569.741040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.989052 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.403 local terms energy: -147.159532 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -46.047 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: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -520.260886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.635112 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.002 local terms energy: -155.093194 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 26.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -555.052771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.052771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299099 (E_RNA) where: Base-Base interactions energy: -406.368 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.930 local terms energy: -148.108196 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -503.273439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.273439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.130193 (E_RNA) where: Base-Base interactions energy: -372.321 where: short stacking energy: -136.137 Base-Backbone interact. energy: 0.707 local terms energy: -132.515655 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -40.342 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: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -475.327909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.327909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.676060 (E_RNA) where: Base-Base interactions energy: -350.460 where: short stacking energy: -138.691 Base-Backbone interact. energy: 0.461 local terms energy: -140.677230 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 15.348 (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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -473.347321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.347321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.288898 (E_RNA) where: Base-Base interactions energy: -360.339 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.673 local terms energy: -120.282794 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -618.134443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.134443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.346428 (E_RNA) where: Base-Base interactions energy: -447.717 where: short stacking energy: -177.173 Base-Backbone interact. energy: -0.000 local terms energy: -170.628747 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -604.286443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.286443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.543334 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.003 local terms energy: -163.718422 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -603.248078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.248078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357915 (E_RNA) where: Base-Base interactions energy: -441.018 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.001 local terms energy: -162.384218 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -591.651233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.651233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804184 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.001 local terms energy: -159.577895 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.933 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -524.683257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.683257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385502 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.004 local terms energy: -154.169012 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 26.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -558.179784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.179784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746150 (E_RNA) where: Base-Base interactions energy: -418.922 where: short stacking energy: -159.782 Base-Backbone interact. energy: -1.261 local terms energy: -138.563543 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -521.433280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.433280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.383704 (E_RNA) where: Base-Base interactions energy: -384.717 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.094 local terms energy: -138.572563 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -535.306159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.306159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723402 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.628 local terms energy: -141.600903 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -44.108 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -488.385490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.385490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.248013 (E_RNA) where: Base-Base interactions energy: -363.107 where: short stacking energy: -130.753 Base-Backbone interact. energy: 1.445 local terms energy: -130.057498 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -461.080240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.080240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.514937 (E_RNA) where: Base-Base interactions energy: -332.350 where: short stacking energy: -126.048 Base-Backbone interact. energy: -0.873 local terms energy: -140.386982 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 12.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -610.176340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.553175 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.002 local terms energy: -166.282647 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -50.561 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -607.457023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.544973 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.001 local terms energy: -164.771006 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.810 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -599.534855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813535 (E_RNA) where: Base-Base interactions energy: -436.186 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.047 local terms energy: -163.580260 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -593.249643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.646849 (E_RNA) where: Base-Base interactions energy: -437.919 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.126 local terms energy: -155.601809 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -52.021 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: 159 Temperature: 1.100000 Total energy: -524.320013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917764 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.013 local terms energy: -143.904001 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 28.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -543.598025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.598025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.117142 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.435 local terms energy: -139.081720 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -503.880990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.880990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.060996 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -136.913 Base-Backbone interact. energy: -0.729 local terms energy: -134.251686 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -516.015635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.015635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025156 (E_RNA) where: Base-Base interactions energy: -371.797 where: short stacking energy: -143.008 Base-Backbone interact. energy: 1.544 local terms energy: -147.016660 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 1.010 (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: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -531.701626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.093511 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -153.378 Base-Backbone interact. energy: 0.704 local terms energy: -130.108709 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -42.598 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -458.629676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.629676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.447386 (E_RNA) where: Base-Base interactions energy: -352.924 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.334 local terms energy: -120.950532 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 12.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -608.913612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.913612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.011599 (E_RNA) where: Base-Base interactions energy: -439.125 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.002 local terms energy: -169.884431 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -600.028818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.117732 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.244 local terms energy: -164.859249 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -610.249085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.249085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.623735 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.156 local terms energy: -167.113106 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -52.252 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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -588.558809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.558809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.694982 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.156 local terms energy: -156.053155 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -548.721850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.721850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.030105 (E_RNA) where: Base-Base interactions energy: -403.927 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.092 local terms energy: -145.011253 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -515.420134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.420134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018487 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -146.047070 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 26.598 (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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -525.428207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.428207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284136 (E_RNA) where: Base-Base interactions energy: -391.654 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.843 local terms energy: -133.787471 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -38.278 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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -511.690254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.690254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.416362 (E_RNA) where: Base-Base interactions energy: -382.369 where: short stacking energy: -143.866 Base-Backbone interact. energy: 1.439 local terms energy: -131.486238 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -535.566370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212395 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.539 local terms energy: -134.426869 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -43.215 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -463.058518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.058518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.613594 (E_RNA) where: Base-Base interactions energy: -365.686 where: short stacking energy: -138.226 Base-Backbone interact. energy: -1.169 local terms energy: -109.758741 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 13.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.133600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.133600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.541305 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.001 local terms energy: -165.567261 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -608.813850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.813850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149362 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.577 local terms energy: -175.541637 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -52.564 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: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -598.457414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.616981 (E_RNA) where: Base-Base interactions energy: -440.010 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.001 local terms energy: -158.605883 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -581.896948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185218 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.038 local terms energy: -147.302457 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -556.778750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.778750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940385 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.744 local terms energy: -145.685852 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -536.296609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.296609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.785078 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -140.739 Base-Backbone interact. energy: -1.755 local terms energy: -137.763006 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -39.130 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -518.554221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.554221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553187 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.000 local terms energy: -152.717881 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 25.999 (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: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -541.888922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.246770 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.279 local terms energy: -134.711665 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -509.433171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.433171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.092122 (E_RNA) where: Base-Base interactions energy: -387.143 where: short stacking energy: -149.811 Base-Backbone interact. energy: 1.818 local terms energy: -124.766374 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -453.917934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.917934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.707366 (E_RNA) where: Base-Base interactions energy: -346.707 where: short stacking energy: -134.905 Base-Backbone interact. energy: -0.446 local terms energy: -123.734666 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 16.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -607.701964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.034250 (E_RNA) where: Base-Base interactions energy: -442.049 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.007 local terms energy: -165.978657 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -612.057882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.057882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325443 (E_RNA) where: Base-Base interactions energy: -442.912 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.002 local terms energy: -169.412248 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.728 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -601.851155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.851155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114688 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.001 local terms energy: -162.105679 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -596.271594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.271594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.384871 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -176.316 Base-Backbone interact. energy: -0.000 local terms energy: -155.123892 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -563.828932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.828932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104523 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.087 local terms energy: -151.715964 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -537.182064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.421575 (E_RNA) where: Base-Base interactions energy: -405.518 where: short stacking energy: -152.451 Base-Backbone interact. energy: 0.283 local terms energy: -132.186813 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -548.834057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.167561 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.741 local terms energy: -137.956537 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -515.563615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.563615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.092823 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.002 local terms energy: -144.048733 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 27.529 (S_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: 162 Temperature: 1.300000 Total energy: -501.628534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.628534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.222663 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.812 local terms energy: -110.121720 where: bonds (distance) C4'-P energy: -7.309 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -449.591280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.591280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.615450 (E_RNA) where: Base-Base interactions energy: -337.695 where: short stacking energy: -131.993 Base-Backbone interact. energy: -0.701 local terms energy: -122.218919 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 11.024 (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: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -605.855499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.855499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223873 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.001 local terms energy: -163.833331 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -600.550271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646665 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.001 local terms energy: -165.664884 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -609.804267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.804267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.976512 (E_RNA) where: Base-Base interactions energy: -438.375 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.238 local terms energy: -171.363468 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -570.035751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.035751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813667 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.233 local terms energy: -150.436340 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -582.892490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.892490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.121106 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.025 local terms energy: -145.520977 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -548.782233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.971333 (E_RNA) where: Base-Base interactions energy: -416.328 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.323 local terms energy: -134.229847 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -527.942726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.637475 (E_RNA) where: Base-Base interactions energy: -384.470 where: short stacking energy: -144.803 Base-Backbone interact. energy: 2.621 local terms energy: -146.789180 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -39.835 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -495.796187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.796187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.191534 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -144.897 Base-Backbone interact. energy: 0.796 local terms energy: -111.309597 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -37.381 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -512.633801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.633801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.211606 (E_RNA) where: Base-Base interactions energy: -392.719 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.000 local terms energy: -145.491874 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 25.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -450.442734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.442734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.466646 (E_RNA) where: Base-Base interactions energy: -338.877 where: short stacking energy: -129.491 Base-Backbone interact. energy: -0.193 local terms energy: -127.609606 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 16.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -613.893630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.893630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.977487 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.002 local terms energy: -171.008640 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -596.582399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.657587 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.012 local terms energy: -157.241092 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -604.001779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.001779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455605 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.001 local terms energy: -162.003402 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -581.389272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.389272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.590610 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.466 local terms energy: -157.082569 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -558.499995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.499995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793002 (E_RNA) where: Base-Base interactions energy: -419.887 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.876 local terms energy: -141.014167 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -576.644819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.644819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.321694 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -163.742 Base-Backbone interact. energy: 0.159 local terms energy: -150.260513 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -529.590486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.590486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.958794 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -154.097 Base-Backbone interact. energy: 1.437 local terms energy: -131.082688 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -536.944582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.035957 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -145.483 Base-Backbone interact. energy: 0.300 local terms energy: -139.380909 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -40.849 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -501.494818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.494818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.523156 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.001 local terms energy: -132.826438 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 25.028 (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: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -462.005221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.005221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.559611 (E_RNA) where: Base-Base interactions energy: -348.907 where: short stacking energy: -127.085 Base-Backbone interact. energy: -0.005 local terms energy: -124.647618 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 11.554 (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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -613.636716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.636716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.695528 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -176.365 Base-Backbone interact. energy: -0.001 local terms energy: -169.173169 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -604.297715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.297715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.790814 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.835 local terms energy: -164.789105 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -595.344199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.344199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745593 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.041 local terms energy: -162.731353 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -52.035 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -568.561309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.561309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.810988 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.565 local terms energy: -151.400344 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -572.576538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.576538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700585 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.542 local terms energy: -156.012935 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -577.559821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730099 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.008 local terms energy: -154.873502 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.655 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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -528.697450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.697450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.165555 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -150.865 Base-Backbone interact. energy: 6.963 local terms energy: -133.371388 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -38.786 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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -517.581330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.636728 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -148.346 Base-Backbone interact. energy: 0.739 local terms energy: -132.698981 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -40.306 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -498.905569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.905569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.751374 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.157 local terms energy: -130.753196 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 27.846 (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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -457.555278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.555278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.045709 (E_RNA) where: Base-Base interactions energy: -347.696 where: short stacking energy: -133.738 Base-Backbone interact. energy: -0.009 local terms energy: -123.365034 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 12.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -617.977907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.977907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.034986 (E_RNA) where: Base-Base interactions energy: -447.439 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.001 local terms energy: -170.924414 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -596.848991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.738557 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.003 local terms energy: -167.117265 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -47.965 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: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -581.024157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.140517 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.602 local terms energy: -150.179998 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -594.050650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306028 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.044 local terms energy: -150.288307 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.141 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -572.604736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.604736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032580 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -165.419 Base-Backbone interact. energy: -1.173 local terms energy: -139.095728 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -582.377791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596184 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.004 local terms energy: -151.225349 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -525.584999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.584999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456702 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -141.567 Base-Backbone interact. energy: 1.399 local terms energy: -137.159613 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -512.559428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.559428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.545149 (E_RNA) where: Base-Base interactions energy: -389.975 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.184 local terms energy: -123.386473 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -503.533880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.533880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949054 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.003 local terms energy: -129.912687 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 26.415 (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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -449.988093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.988093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.699289 (E_RNA) where: Base-Base interactions energy: -334.434 where: short stacking energy: -132.678 Base-Backbone interact. energy: 3.454 local terms energy: -133.719668 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 14.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -617.047808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.047808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.159327 (E_RNA) where: Base-Base interactions energy: -451.426 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.000 local terms energy: -165.923511 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -601.229128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.229128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421541 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.288 local terms energy: -162.559876 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.215 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: 167 Temperature: 1.000000 Total energy: -578.453597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601881 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.409 local terms energy: -156.404400 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -45.186 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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -591.575952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.105916 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.002 local terms energy: -167.386608 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.475 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: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -560.674878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.674878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156553 (E_RNA) where: Base-Base interactions energy: -414.746 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.425 local terms energy: -146.666012 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -581.462085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.462085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.737156 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.001 local terms energy: -143.960291 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -50.669 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: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -523.133184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.133184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907286 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.274 local terms energy: -134.672145 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -504.956947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.956947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.984428 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.004 local terms energy: -141.382194 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 29.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -510.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.562413 (E_RNA) where: Base-Base interactions energy: -384.367 where: short stacking energy: -144.558 Base-Backbone interact. energy: 1.024 local terms energy: -128.219083 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -448.234815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.234815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.166269 (E_RNA) where: Base-Base interactions energy: -342.314 where: short stacking energy: -123.826 Base-Backbone interact. energy: 0.524 local terms energy: -124.376264 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 17.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.036715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.036715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.216735 (E_RNA) where: Base-Base interactions energy: -447.385 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.002 local terms energy: -160.830332 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -599.740592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940927 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -172.950 Base-Backbone interact. energy: -0.122 local terms energy: -161.204383 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -592.076387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.289141 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.003 local terms energy: -160.260288 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -578.415469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648391 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.408 local terms energy: -148.600877 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -581.125196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444708 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.001 local terms energy: -150.233581 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -568.318617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.318617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.605299 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.774 local terms energy: -151.523224 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -44.818 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -532.053313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781911 (E_RNA) where: Base-Base interactions energy: -389.570 where: short stacking energy: -142.938 Base-Backbone interact. energy: -0.348 local terms energy: -142.863857 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -500.765270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.765270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.204602 (E_RNA) where: Base-Base interactions energy: -392.739 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.297 local terms energy: -138.168614 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 30.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -464.134540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.134540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.151763 (E_RNA) where: Base-Base interactions energy: -350.212 where: short stacking energy: -132.534 Base-Backbone interact. energy: 2.821 local terms energy: -127.760363 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 11.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -477.568653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.568653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.595018 (E_RNA) where: Base-Base interactions energy: -355.531 where: short stacking energy: -128.837 Base-Backbone interact. energy: 0.844 local terms energy: -124.260115 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -611.181545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.181545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.309502 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.001 local terms energy: -164.296926 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -604.347876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.347876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.760766 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.239 local terms energy: -158.244150 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -598.420281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.420281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843945 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -164.986 Base-Backbone interact. energy: 0.157 local terms energy: -163.375380 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -592.069074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.069074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.424199 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.280 local terms energy: -158.158621 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -574.270653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.601624 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -160.793 Base-Backbone interact. energy: 0.848 local terms energy: -150.198912 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -559.335457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544478 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.620 local terms energy: -156.564481 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -499.704959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.704959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295910 (E_RNA) where: Base-Base interactions energy: -362.952 where: short stacking energy: -126.202 Base-Backbone interact. energy: -1.090 local terms energy: -140.253507 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 4.591 (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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -512.761229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.761229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.617912 (E_RNA) where: Base-Base interactions energy: -391.627 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.002 local terms energy: -147.988752 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 26.857 (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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -470.475427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.475427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.303419 (E_RNA) where: Base-Base interactions energy: -353.463 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.933 local terms energy: -129.907584 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 13.828 (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: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -480.443440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.443440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.747567 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -141.680 Base-Backbone interact. energy: 0.742 local terms energy: -121.711189 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -606.466668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.466668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.826789 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -175.622 Base-Backbone interact. energy: -0.002 local terms energy: -166.527962 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -607.813582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.813582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.085045 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.001 local terms energy: -163.456037 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -596.846190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.846190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.151653 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -173.049 Base-Backbone interact. energy: -0.000 local terms energy: -154.795882 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.555 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -598.953654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.158120 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.003 local terms energy: -163.275874 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.941 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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -568.606330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.606330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785572 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.247 local terms energy: -145.707234 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -552.116499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.706750 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.394 local terms energy: -148.176329 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -507.727240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.727240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758419 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.006 local terms energy: -132.160871 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 27.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -503.293486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.293486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.084757 (E_RNA) where: Base-Base interactions energy: -384.045 where: short stacking energy: -145.395 Base-Backbone interact. energy: 1.275 local terms energy: -121.314743 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -490.724290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.724290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.232077 (E_RNA) where: Base-Base interactions energy: -364.439 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.509 local terms energy: -128.415078 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -459.982467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.982467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.485490 (E_RNA) where: Base-Base interactions energy: -339.508 where: short stacking energy: -125.414 Base-Backbone interact. energy: 0.326 local terms energy: -135.303538 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 14.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -605.594402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.594402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.955456 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.001 local terms energy: -164.508053 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -609.706060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.845481 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -177.196 Base-Backbone interact. energy: -0.000 local terms energy: -160.782212 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -592.225779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644583 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.001 local terms energy: -160.783484 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -572.039116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.039116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.352111 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.627 local terms energy: -151.906620 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -587.696372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.696372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.843276 (E_RNA) where: Base-Base interactions energy: -437.804 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.001 local terms energy: -150.037896 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -557.748585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.137435 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.303 local terms energy: -139.638222 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -520.170924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.170924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.296213 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.002 local terms energy: -154.412570 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 28.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -488.437283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.437283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.876760 (E_RNA) where: Base-Base interactions energy: -353.770 where: short stacking energy: -138.426 Base-Backbone interact. energy: 0.387 local terms energy: -139.184487 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -497.259742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.259742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.892477 (E_RNA) where: Base-Base interactions energy: -371.050 where: short stacking energy: -138.226 Base-Backbone interact. energy: 0.108 local terms energy: -127.079623 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -460.128062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.128062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.128538 (E_RNA) where: Base-Base interactions energy: -360.011 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.383 local terms energy: -109.734992 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.366302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.366302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.757707 (E_RNA) where: Base-Base interactions energy: -440.590 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.000 local terms energy: -170.167198 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -613.645337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.645337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.165882 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.000 local terms energy: -171.293639 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -574.373957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783433 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -159.051 Base-Backbone interact. energy: -1.065 local terms energy: -154.644667 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -579.513789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.004846 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.317 local terms energy: -150.333842 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.959 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: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -584.136859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.440951 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.004 local terms energy: -161.107324 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -559.789894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922403 (E_RNA) where: Base-Base interactions energy: -408.986 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.564 local terms energy: -150.437982 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -503.512789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.646955 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -142.380 Base-Backbone interact. energy: 1.677 local terms energy: -139.951508 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -505.870108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.870108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783514 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.001 local terms energy: -144.330163 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 25.913 (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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -472.755278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.755278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.956251 (E_RNA) where: Base-Base interactions energy: -360.296 where: short stacking energy: -130.019 Base-Backbone interact. energy: 1.587 local terms energy: -125.247669 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 11.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -521.143197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.143197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.938689 (E_RNA) where: Base-Base interactions energy: -384.119 where: short stacking energy: -142.394 Base-Backbone interact. energy: 0.066 local terms energy: -137.885910 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -41.381 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -609.724486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.724486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.826271 (E_RNA) where: Base-Base interactions energy: -449.585 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.004 local terms energy: -160.237477 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -586.561578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.561578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.626234 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.538 local terms energy: -154.693158 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -604.934359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.934359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289589 (E_RNA) where: Base-Base interactions energy: -442.328 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.041 local terms energy: -162.920066 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -51.059 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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -591.226340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.226340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496937 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.000 local terms energy: -159.462338 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.508 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -578.978361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.978361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.175655 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.036 local terms energy: -162.400652 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -559.804695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.804695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072156 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.675 local terms energy: -146.570059 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -517.367955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.367955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.132291 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.716 local terms energy: -129.676467 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -40.455 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -504.268922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.268922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.488546 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.036 local terms energy: -128.612545 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 26.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -467.377744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.377744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.646474 (E_RNA) where: Base-Base interactions energy: -351.560 where: short stacking energy: -136.183 Base-Backbone interact. energy: 1.844 local terms energy: -132.930114 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 15.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -499.124197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.124197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.694488 (E_RNA) where: Base-Base interactions energy: -390.952 where: short stacking energy: -146.781 Base-Backbone interact. energy: 0.784 local terms energy: -109.809263 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -616.862942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.862942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.207961 (E_RNA) where: Base-Base interactions energy: -446.387 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.001 local terms energy: -170.820047 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -591.447493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.601133 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -160.402 Base-Backbone interact. energy: -1.286 local terms energy: -164.644039 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -608.227673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.227673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381464 (E_RNA) where: Base-Base interactions energy: -442.622 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.000 local terms energy: -165.759493 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -589.953722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.953722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097406 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.001 local terms energy: -158.677835 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.907 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: 174 Temperature: 1.100000 Total energy: -580.164123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222656 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.010 local terms energy: -146.723186 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -47.670 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -554.723004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.819154 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.339 local terms energy: -141.315784 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -504.872867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.872867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932148 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.305 local terms energy: -148.036455 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 27.059 (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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -493.279946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.279946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.842646 (E_RNA) where: Base-Base interactions energy: -361.655 where: short stacking energy: -133.264 Base-Backbone interact. energy: 4.256 local terms energy: -139.907170 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -490.916604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.916604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.162597 (E_RNA) where: Base-Base interactions energy: -369.095 where: short stacking energy: -138.345 Base-Backbone interact. energy: 3.051 local terms energy: -126.119528 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -35.395 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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -432.842744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.842744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.620267 (E_RNA) where: Base-Base interactions energy: -337.117 where: short stacking energy: -126.293 Base-Backbone interact. energy: 0.662 local terms energy: -109.164952 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 12.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -618.045651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.045651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.252453 (E_RNA) where: Base-Base interactions energy: -447.684 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.163 local terms energy: -170.404594 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -602.810639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.810639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.217958 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.001 local terms energy: -166.394517 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -579.121733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.202564 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -161.478 Base-Backbone interact. energy: 0.022 local terms energy: -152.895494 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -590.609181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.609181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879242 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.041 local terms energy: -164.556728 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -579.859601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233643 (E_RNA) where: Base-Base interactions energy: -432.462 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.244 local terms energy: -147.527952 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -554.274447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.274447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356992 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -151.943 Base-Backbone interact. energy: 0.622 local terms energy: -148.405710 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -512.819064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.819064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.398594 (E_RNA) where: Base-Base interactions energy: -384.604 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.002 local terms energy: -154.792357 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 26.580 (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: 175 Temperature: 1.250000 Total energy: -495.257996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.257996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.213283 (E_RNA) where: Base-Base interactions energy: -354.955 where: short stacking energy: -133.475 Base-Backbone interact. energy: -0.488 local terms energy: -142.858232 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -501.840971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.840971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.088307 (E_RNA) where: Base-Base interactions energy: -374.112 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.898 local terms energy: -128.078388 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -442.441329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.441329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.696101 (E_RNA) where: Base-Base interactions energy: -332.114 where: short stacking energy: -125.068 Base-Backbone interact. energy: 0.101 local terms energy: -119.683289 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -610.016990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.016990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.371083 (E_RNA) where: Base-Base interactions energy: -439.763 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.010 local terms energy: -170.598716 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -607.884950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.884950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.012039 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.013 local terms energy: -169.419325 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -592.411969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498125 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.001 local terms energy: -152.229693 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -573.906183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.906183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136286 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.280 local terms energy: -153.543363 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -557.057308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.057308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.424587 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.214 local terms energy: -142.988036 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -579.064290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263481 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.001 local terms energy: -157.432212 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -503.230091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.230091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.473803 (E_RNA) where: Base-Base interactions energy: -367.774 where: short stacking energy: -144.683 Base-Backbone interact. energy: -0.546 local terms energy: -140.278894 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -506.905557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.905557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.228547 (E_RNA) where: Base-Base interactions energy: -386.393 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.001 local terms energy: -146.834579 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 26.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -507.159694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.159694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.136237 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.353 local terms energy: -128.680389 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -38.632 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: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -457.823273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.823273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.362911 (E_RNA) where: Base-Base interactions energy: -360.331 where: short stacking energy: -135.996 Base-Backbone interact. energy: 3.691 local terms energy: -111.722482 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -611.988125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.988125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.528229 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.041 local terms energy: -172.029817 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.854 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -603.829540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.023852 (E_RNA) where: Base-Base interactions energy: -434.989 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.001 local terms energy: -169.033093 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -51.502 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -595.781447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.781447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.316611 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.003 local terms energy: -168.970317 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.990 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -570.584539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715248 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -163.777 Base-Backbone interact. energy: -1.099 local terms energy: -143.883299 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -45.242 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -569.956288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.083633 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.213 local terms energy: -149.369569 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -588.321375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369982 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.001 local terms energy: -161.277675 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -511.686053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.686053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.957354 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -140.957 Base-Backbone interact. energy: 1.559 local terms energy: -136.400744 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -532.944168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.296078 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -143.265 Base-Backbone interact. energy: 1.818 local terms energy: -145.758542 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -505.644157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.644157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.211109 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.292 local terms energy: -148.624630 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 29.567 (S_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: 177 Temperature: 1.350000 Total energy: -453.668994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.668994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.661976 (E_RNA) where: Base-Base interactions energy: -338.139 where: short stacking energy: -125.851 Base-Backbone interact. energy: 5.418 local terms energy: -131.941487 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 10.993 (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: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -600.374934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.374934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.512226 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.001 local terms energy: -157.515513 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.452 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -599.629181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.888370 (E_RNA) where: Base-Base interactions energy: -449.893 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.009 local terms energy: -149.986964 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -598.329610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.329610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582921 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.008 local terms energy: -167.751466 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -574.526820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878995 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.501 local terms energy: -151.362045 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -590.346821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644859 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.005 local terms energy: -161.406488 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -564.084318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.084318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331931 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.624 local terms energy: -143.008965 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -527.354750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.354750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.142333 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -142.995 Base-Backbone interact. energy: 1.203 local terms energy: -140.752439 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -509.533944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.533944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.507878 (E_RNA) where: Base-Base interactions energy: -384.504 where: short stacking energy: -146.681 Base-Backbone interact. energy: 1.082 local terms energy: -127.086032 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -509.565552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.565552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980178 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.002 local terms energy: -149.399144 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 28.415 (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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -445.279424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.279424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.193230 (E_RNA) where: Base-Base interactions energy: -344.297 where: short stacking energy: -127.986 Base-Backbone interact. energy: 0.197 local terms energy: -116.092529 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -8.795 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 14.914 (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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -609.472742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.472742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.891557 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.574 local terms energy: -169.931516 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.272 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -607.150103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.150103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.241529 (E_RNA) where: Base-Base interactions energy: -437.318 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.001 local terms energy: -169.922284 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -596.569723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.569723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.118187 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.854 local terms energy: -162.470621 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -587.152455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.152455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.645074 (E_RNA) where: Base-Base interactions energy: -436.250 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.005 local terms energy: -151.390602 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -565.475672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.475672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.037870 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.383 local terms energy: -136.045169 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -560.568111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.568111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.767150 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.120 local terms energy: -153.262346 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -512.750254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.750254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.245030 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -141.309 Base-Backbone interact. energy: -0.677 local terms energy: -138.557388 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -37.449 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -510.878818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.878818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.528409 (E_RNA) where: Base-Base interactions energy: -377.436 where: short stacking energy: -134.529 Base-Backbone interact. energy: 5.169 local terms energy: -140.261899 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -478.711665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.711665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.040567 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.055 local terms energy: -126.550961 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 26.329 (S_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: 179 Temperature: 1.350000 Total energy: -446.888859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.888859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.108655 (E_RNA) where: Base-Base interactions energy: -346.801 where: short stacking energy: -123.771 Base-Backbone interact. energy: 1.605 local terms energy: -113.912277 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 12.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -605.232492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.232492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.571189 (E_RNA) where: Base-Base interactions energy: -435.393 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.002 local terms energy: -170.176057 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -601.586357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959959 (E_RNA) where: Base-Base interactions energy: -443.626 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.001 local terms energy: -158.333685 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -592.877136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.877136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114837 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.001 local terms energy: -155.862535 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.950 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -583.824566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284918 (E_RNA) where: Base-Base interactions energy: -434.851 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.001 local terms energy: -149.433761 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -50.244 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: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -566.488965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.488965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667832 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.459 local terms energy: -145.049884 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -558.227277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.227277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.517546 (E_RNA) where: Base-Base interactions energy: -413.238 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.557 local terms energy: -144.791946 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -525.570435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.570435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.715478 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -142.204 Base-Backbone interact. energy: 0.550 local terms energy: -134.906520 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -503.653673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.689484 (E_RNA) where: Base-Base interactions energy: -368.950 where: short stacking energy: -146.776 Base-Backbone interact. energy: 1.743 local terms energy: -139.482491 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -492.830431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.830431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.963394 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.001 local terms energy: -131.210393 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 27.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -437.292339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.292339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.602358 (E_RNA) where: Base-Base interactions energy: -319.304 where: short stacking energy: -124.565 Base-Backbone interact. energy: 0.232 local terms energy: -131.530787 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 13.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -604.135463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226864 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.630 local terms energy: -159.934925 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.906 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: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -603.541442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.541442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.637871 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.002 local terms energy: -166.364493 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -585.515115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.515115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.784013 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.576 local terms energy: -151.824568 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -578.440324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631425 (E_RNA) where: Base-Base interactions energy: -435.932 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.043 local terms energy: -142.656577 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -571.858921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.858921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.321700 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.061 local terms energy: -157.062380 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -557.777159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.605223 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -151.067 Base-Backbone interact. energy: 0.954 local terms energy: -150.861259 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -533.788023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.788023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.815601 (E_RNA) where: Base-Base interactions energy: -382.068 where: short stacking energy: -144.621 Base-Backbone interact. energy: 2.268 local terms energy: -155.014930 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -42.387 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -510.159754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.159754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.613373 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.001 local terms energy: -144.596531 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 25.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -487.365123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.365123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.767190 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -139.067 Base-Backbone interact. energy: 1.337 local terms energy: -122.654068 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -450.875281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.875281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.693777 (E_RNA) where: Base-Base interactions energy: -333.474 where: short stacking energy: -124.954 Base-Backbone interact. energy: -0.164 local terms energy: -126.056090 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -614.047743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.047743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.058780 (E_RNA) where: Base-Base interactions energy: -447.908 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.000 local terms energy: -166.150381 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -603.904339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134577 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -176.536 Base-Backbone interact. energy: -0.001 local terms energy: -163.936053 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -51.458 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -603.422516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.422516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617206 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.005 local terms energy: -162.558555 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -51.894 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -583.353024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.547613 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.002 local terms energy: -158.252315 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -568.036180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.036180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.336151 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.389 local terms energy: -152.359390 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -566.354528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.683662 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.247 local terms energy: -147.683209 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -507.719380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.719380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.053846 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.002 local terms energy: -148.704548 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 29.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -536.014988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.014988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.707168 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -144.823 Base-Backbone interact. energy: 1.760 local terms energy: -149.879750 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -467.278967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.278967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.963101 (E_RNA) where: Base-Base interactions energy: -353.816 where: short stacking energy: -138.922 Base-Backbone interact. energy: 1.543 local terms energy: -126.690106 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -475.155645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.155645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.991231 (E_RNA) where: Base-Base interactions energy: -357.022 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.132 local terms energy: -122.515119 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -618.275580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.275580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.631736 (E_RNA) where: Base-Base interactions energy: -446.909 where: short stacking energy: -174.847 Base-Backbone interact. energy: -0.000 local terms energy: -171.722452 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -599.265712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.265712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920541 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.042 local terms energy: -159.086862 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.321 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -593.317168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.317168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799781 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.290 local terms energy: -156.437014 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.919 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -584.050917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.397809 (E_RNA) where: Base-Base interactions energy: -437.326 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.002 local terms energy: -147.069959 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -556.120385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.120385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339218 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.011 local terms energy: -145.642129 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -521.529495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.529495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.613748 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.004 local terms energy: -148.592132 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 26.084 (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: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -557.787323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.787323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.628438 (E_RNA) where: Base-Base interactions energy: -407.655 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.403 local terms energy: -150.788311 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -532.624695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.624695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.098929 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -148.364 Base-Backbone interact. energy: 2.882 local terms energy: -130.161331 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -449.440359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.440359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.629651 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.610 local terms energy: -129.159153 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 12.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -460.475700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.475700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.638970 (E_RNA) where: Base-Base interactions energy: -345.572 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.082 local terms energy: -119.985373 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -608.554543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.554543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.704119 (E_RNA) where: Base-Base interactions energy: -444.181 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.003 local terms energy: -164.520397 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -604.341349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.653717 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.005 local terms energy: -167.056921 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -599.479409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637204 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.007 local terms energy: -166.141654 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -51.741 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -584.039604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062952 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.002 local terms energy: -154.804152 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -47.620 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: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -567.037032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.037032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521608 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.385 local terms energy: -151.993825 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -47.359 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -515.046250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.046250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.479063 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.003 local terms energy: -145.013122 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 28.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -550.884750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.884750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.093085 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.558 local terms energy: -136.142933 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -544.272678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.272678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.976312 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.210 local terms energy: -138.015951 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -460.704921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.704921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.342315 (E_RNA) where: Base-Base interactions energy: -341.112 where: short stacking energy: -127.672 Base-Backbone interact. energy: -0.851 local terms energy: -130.231771 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -448.194640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.194640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.910435 (E_RNA) where: Base-Base interactions energy: -331.494 where: short stacking energy: -125.710 Base-Backbone interact. energy: -0.198 local terms energy: -126.219098 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -602.307121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.307121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.568322 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.023 local terms energy: -167.733344 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -606.440341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.656933 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -174.461 Base-Backbone interact. energy: -0.000 local terms energy: -163.691237 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -590.403987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.403987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720869 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.001 local terms energy: -169.878410 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -589.547494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.547494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674923 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.000 local terms energy: -162.304063 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -571.630523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.630523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962512 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.010 local terms energy: -152.565584 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -553.661231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.195288 (E_RNA) where: Base-Base interactions energy: -410.309 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.538 local terms energy: -143.349171 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -43.934 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: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -512.396457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.396457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.459071 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.001 local terms energy: -139.344942 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 26.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -527.728023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.728023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.477010 (E_RNA) where: Base-Base interactions energy: -395.857 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.711 local terms energy: -131.908600 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -41.623 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: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -476.911312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.911312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.964836 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -139.836 Base-Backbone interact. energy: 0.250 local terms energy: -120.624322 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -435.711760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.711760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.593888 (E_RNA) where: Base-Base interactions energy: -327.031 where: short stacking energy: -116.404 Base-Backbone interact. energy: 0.693 local terms energy: -118.256189 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -603.818575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140198 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.001 local terms energy: -161.489569 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -592.600166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911527 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.005 local terms energy: -160.457820 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.323 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -593.136402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254216 (E_RNA) where: Base-Base interactions energy: -439.440 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.008 local terms energy: -153.806160 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -47.626 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -592.198195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586791 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.004 local terms energy: -163.547128 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -568.226037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.226037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362071 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.583 local terms energy: -155.035665 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.086 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -564.980074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219508 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -161.736 Base-Backbone interact. energy: 0.688 local terms energy: -146.108434 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -490.080969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.080969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.645859 (E_RNA) where: Base-Base interactions energy: -373.102 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.003 local terms energy: -144.750517 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 27.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -529.669710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.669710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.020463 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.181 local terms energy: -121.780287 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -493.972923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.972923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.643920 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -143.978 Base-Backbone interact. energy: -1.015 local terms energy: -120.551054 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -439.495988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.495988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.797030 (E_RNA) where: Base-Base interactions energy: -333.110 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.397 local terms energy: -116.289168 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 10.301 (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: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -604.440026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.538570 (E_RNA) where: Base-Base interactions energy: -445.292 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.001 local terms energy: -159.245764 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.521 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -606.782709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953197 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.289 local terms energy: -169.807462 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -588.004774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.004774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078399 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.007 local terms energy: -161.668077 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -48.208 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: 187 Temperature: 1.050000 Total energy: -579.183941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.183941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.705630 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.214 local terms energy: -155.956741 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -44.724 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: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -585.516708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825943 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.001 local terms energy: -159.347208 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -574.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539004 (E_RNA) where: Base-Base interactions energy: -429.100 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.565 local terms energy: -144.911695 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -486.282740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.282740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.879779 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.420 local terms energy: -135.921997 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 25.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -550.853123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985231 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.007 local terms energy: -140.841692 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -46.391 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -523.594888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.594888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.147387 (E_RNA) where: Base-Base interactions energy: -389.311 where: short stacking energy: -143.056 Base-Backbone interact. energy: 0.186 local terms energy: -135.022857 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -424.452996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.452996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.154719 (E_RNA) where: Base-Base interactions energy: -335.033 where: short stacking energy: -127.366 Base-Backbone interact. energy: -0.580 local terms energy: -102.541699 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 13.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -606.183750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.183750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.275781 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.002 local terms energy: -168.917207 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.973132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.973132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.105856 (E_RNA) where: Base-Base interactions energy: -444.286 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.122 local terms energy: -158.698257 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.850 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -587.582116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.582116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.907102 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.003 local terms energy: -157.101061 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -47.724 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: 188 Temperature: 1.050000 Total energy: -575.955650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257853 (E_RNA) where: Base-Base interactions energy: -413.250 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.580 local terms energy: -162.427658 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -585.545116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.984179 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.001 local terms energy: -157.764165 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -571.063271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.063271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266507 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.010 local terms energy: -139.074310 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -575.613441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.613441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.847322 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.001 local terms energy: -146.492926 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -493.182375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.182375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.281158 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.020 local terms energy: -128.214010 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 25.099 (S_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: 188 Temperature: 1.300000 Total energy: -519.188037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.188037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.797438 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.053 local terms energy: -121.181485 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -450.993095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.993095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.844215 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -132.446 Base-Backbone interact. energy: 1.155 local terms energy: -119.071489 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 10.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -598.951170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.951170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145813 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.041 local terms energy: -165.627050 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -603.904520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125544 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.000 local terms energy: -159.272965 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -600.104891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.216767 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.125 local terms energy: -166.103790 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.327 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: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -580.854809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334451 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.008 local terms energy: -156.302151 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -49.956 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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -558.675780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.675780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738233 (E_RNA) where: Base-Base interactions energy: -416.207 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.742 local terms energy: -141.788549 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -44.318 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -575.758076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.758076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.883212 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.003 local terms energy: -151.998350 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -561.066430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271385 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.003 local terms energy: -150.042707 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -535.126242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.126242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680525 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.130 local terms energy: -144.214948 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -490.769581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.769581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585311 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.246 local terms energy: -141.557086 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 24.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -459.693463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.693463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.378901 (E_RNA) where: Base-Base interactions energy: -359.168 where: short stacking energy: -132.190 Base-Backbone interact. energy: 2.429 local terms energy: -111.639970 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -604.248212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.248212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417116 (E_RNA) where: Base-Base interactions energy: -447.474 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.004 local terms energy: -156.939101 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -594.542033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.542033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.854070 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.006 local terms energy: -160.466942 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -595.902140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.221836 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.475 local terms energy: -152.677892 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.656 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: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -584.037143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.037143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.677307 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.283 local terms energy: -153.830944 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -592.462631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.589750 (E_RNA) where: Base-Base interactions energy: -436.978 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.001 local terms energy: -155.610849 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -51.766 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: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -567.160744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580175 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.309 local terms energy: -149.816211 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -42.580 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: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -544.576551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.699217 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -152.711 Base-Backbone interact. energy: 0.491 local terms energy: -143.023921 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -546.731364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.299954 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.018 local terms energy: -143.741783 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -503.359729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.359729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911155 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.002 local terms energy: -137.604911 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 26.551 (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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -462.504925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.504925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.721612 (E_RNA) where: Base-Base interactions energy: -351.261 where: short stacking energy: -131.422 Base-Backbone interact. energy: 0.037 local terms energy: -123.497347 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 12.217 (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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -605.430121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.430121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.615774 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.001 local terms energy: -161.306061 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -604.029263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.255596 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.014 local terms energy: -167.487338 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -585.132106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.132106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587061 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.045 local terms energy: -152.743737 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -588.640553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.640553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749106 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.002 local terms energy: -159.481399 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -583.366123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.366123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619849 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.001 local terms energy: -155.976050 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -559.131010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.131010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823046 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -161.044 Base-Backbone interact. energy: 2.135 local terms energy: -141.676298 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -563.287094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.775663 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.282 local terms energy: -151.934407 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -558.928578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.928578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.050814 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.053 local terms energy: -143.056204 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -501.900610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.900610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.122588 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.001 local terms energy: -142.736177 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 28.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -458.088210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.088210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.790498 (E_RNA) where: Base-Base interactions energy: -348.426 where: short stacking energy: -128.493 Base-Backbone interact. energy: -1.135 local terms energy: -118.229274 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.635011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.635011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.753650 (E_RNA) where: Base-Base interactions energy: -447.224 where: short stacking energy: -171.187 Base-Backbone interact. energy: 0.089 local terms energy: -162.793025 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -608.488834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.618618 (E_RNA) where: Base-Base interactions energy: -449.366 where: short stacking energy: -176.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.251940 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -588.879400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155464 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.001 local terms energy: -165.210803 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -579.726270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179503 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.158 local terms energy: -156.793281 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -556.236870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.236870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843224 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -153.431 Base-Backbone interact. energy: 0.665 local terms energy: -149.873809 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -582.953809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.230763 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.062 local terms energy: -152.901565 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -570.362591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.362591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.611055 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.123 local terms energy: -146.065395 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -544.836982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.836982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.113372 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -152.871 Base-Backbone interact. energy: 0.304 local terms energy: -138.522489 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -46.428 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: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -485.390292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.141878 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -148.361 Base-Backbone interact. energy: 4.348 local terms energy: -125.476624 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -37.165 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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -495.629355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.629355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.196676 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.032 local terms energy: -140.901793 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 27.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -609.599203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.599203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.724356 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.124 local terms energy: -166.217376 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -599.084035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458922 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.001 local terms energy: -157.954965 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -603.084415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247134 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.239 local terms energy: -160.949128 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -48.350 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -585.698847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.698847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959641 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -157.146056 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -556.773705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.924840 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -149.591 Base-Backbone interact. energy: 0.329 local terms energy: -152.283504 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -42.559 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: 193 Temperature: 1.150000 Total energy: -573.860195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.860195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122268 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.159 local terms energy: -150.695019 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -574.442924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.442924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761824 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.165 local terms energy: -152.119698 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -533.143765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.143765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.417458 (E_RNA) where: Base-Base interactions energy: -398.239 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.085 local terms energy: -137.434989 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -482.849315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.849315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.622113 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -140.082 Base-Backbone interact. energy: 2.217 local terms energy: -127.937471 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -493.062183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.062183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.982345 (E_RNA) where: Base-Base interactions energy: -386.819 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.004 local terms energy: -134.159755 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 27.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -608.838733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.838733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003010 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.001 local terms energy: -171.655877 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -600.464410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.464410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777217 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.003 local terms energy: -166.747557 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -602.023499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.023499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319659 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.187314 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -52.076 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: 194 Temperature: 1.050000 Total energy: -585.313191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.454817 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.037 local terms energy: -154.422206 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -577.151480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.151480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.328894 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.001 local terms energy: -148.536725 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -540.251317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.251317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.916575 (E_RNA) where: Base-Base interactions energy: -397.341 where: short stacking energy: -149.723 Base-Backbone interact. energy: 0.021 local terms energy: -143.597002 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -581.281746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.281746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475061 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.000 local terms energy: -158.824416 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -535.836300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.836300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.593216 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.818 local terms energy: -144.129594 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -507.257799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.257799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.156754 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.000 local terms energy: -148.801817 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 25.899 (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: 194 Temperature: 1.350000 Total energy: -470.393276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.393276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.073131 (E_RNA) where: Base-Base interactions energy: -356.987 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.523 local terms energy: -121.563399 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 8.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -606.491698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.491698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897707 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.241 local terms energy: -169.562081 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -604.482297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.762576 (E_RNA) where: Base-Base interactions energy: -451.236 where: short stacking energy: -177.564 Base-Backbone interact. energy: -0.001 local terms energy: -153.600821 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -600.760577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.760577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.917426 (E_RNA) where: Base-Base interactions energy: -435.992 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.002 local terms energy: -164.923397 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -576.579426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975300 (E_RNA) where: Base-Base interactions energy: -421.906 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.002 local terms energy: -155.453427 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.396 (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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -578.008822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.008822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.198909 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.036 local terms energy: -149.177454 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -585.683473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803183 (E_RNA) where: Base-Base interactions energy: -440.817 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.001 local terms energy: -144.984891 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.968 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: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -542.664174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.664174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.104692 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -153.133 Base-Backbone interact. energy: 1.934 local terms energy: -146.988909 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -495.898915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.898915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.541620 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.000 local terms energy: -130.356028 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 32.643 (S_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: 195 Temperature: 1.300000 Total energy: -551.186548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854813 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.006 local terms energy: -139.673534 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -457.677127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.677127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.704885 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -130.553 Base-Backbone interact. energy: 0.426 local terms energy: -110.848423 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -9.777 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -608.430166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.430166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.696044 (E_RNA) where: Base-Base interactions energy: -446.127 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.014 local terms energy: -162.555139 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -607.939246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.039698 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -174.847 Base-Backbone interact. energy: -0.001 local terms energy: -164.552827 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -589.321693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.321693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669317 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -163.079 Base-Backbone interact. energy: 0.510 local terms energy: -157.605583 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -589.025149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.276676 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.001 local terms energy: -163.843574 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -588.262721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.262721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.592408 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.004 local terms energy: -160.699078 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -52.449 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: 196 Temperature: 1.150000 Total energy: -568.451606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.451606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.939775 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.001 local terms energy: -149.535161 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -46.579 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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -538.798982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.798982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.190929 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.062 local terms energy: -134.251421 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -497.809923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.809923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.168622 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.268 local terms energy: -136.982442 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 27.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -551.964067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.964067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797703 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -151.625 Base-Backbone interact. energy: 0.043 local terms energy: -141.418269 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -427.199838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.199838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.208492 (E_RNA) where: Base-Base interactions energy: -331.157 where: short stacking energy: -121.034 Base-Backbone interact. energy: 2.986 local terms energy: -109.037684 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 10.009 (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: 197 Temperature: 0.900000 Total energy: -609.012609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.012609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099249 (E_RNA) where: Base-Base interactions energy: -451.518 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.001 local terms energy: -158.918608 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -604.792187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.891953 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.004 local terms energy: -163.107250 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -600.302246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389352 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -167.026 Base-Backbone interact. energy: 0.211 local terms energy: -165.668830 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -52.095 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -594.284256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.394855 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.002 local terms energy: -162.538817 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.912 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -591.925545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382255 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.043 local terms energy: -163.082082 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -571.305007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.305007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.821796 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.487 local terms energy: -155.363773 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -532.121349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.483621 (E_RNA) where: Base-Base interactions energy: -401.439 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.450 local terms energy: -131.410220 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -568.058906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260924 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.003 local terms energy: -142.910523 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -45.871 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -498.445676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.445676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.348579 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.005 local terms energy: -136.101422 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 27.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -444.262988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.262988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.155252 (E_RNA) where: Base-Base interactions energy: -344.991 where: short stacking energy: -129.113 Base-Backbone interact. energy: -0.325 local terms energy: -108.838799 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 9.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -612.708766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.708766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.828733 (E_RNA) where: Base-Base interactions energy: -449.598 where: short stacking energy: -174.724 Base-Backbone interact. energy: -0.000 local terms energy: -163.490756 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -597.607877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704530 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.005 local terms energy: -156.351725 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -589.786462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189791 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.043 local terms energy: -156.065290 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.403 (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: 198 Temperature: 1.050000 Total energy: -589.481430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887138 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.001 local terms energy: -158.739161 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -580.536787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.942278 (E_RNA) where: Base-Base interactions energy: -432.631 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.043 local terms energy: -151.254425 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -572.482643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.724814 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.001 local terms energy: -153.698360 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -571.478619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.634924 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.000 local terms energy: -151.248093 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -533.690751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.345723 (E_RNA) where: Base-Base interactions energy: -389.584 where: short stacking energy: -140.288 Base-Backbone interact. energy: 0.639 local terms energy: -147.768151 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -497.974515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.974515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.789594 (E_RNA) where: Base-Base interactions energy: -384.547 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.005 local terms energy: -142.754796 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 28.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -454.631217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.398802 (E_RNA) where: Base-Base interactions energy: -341.943 where: short stacking energy: -126.038 Base-Backbone interact. energy: -0.851 local terms energy: -121.605113 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -611.603801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.603801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.781708 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.004 local terms energy: -169.836691 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -605.452140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.452140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.531818 (E_RNA) where: Base-Base interactions energy: -444.149 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.003 local terms energy: -163.168758 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -583.822559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302594 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.042 local terms energy: -151.842345 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -591.066491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.066491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331544 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.005 local terms energy: -165.298799 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -591.206783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.206783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.423361 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.002 local terms energy: -158.653433 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -568.480575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.480575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.776829 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.050 local terms energy: -147.685043 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -568.238132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679709 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.001 local terms energy: -141.735215 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -533.258691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.258691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.465328 (E_RNA) where: Base-Base interactions energy: -400.191 where: short stacking energy: -152.784 Base-Backbone interact. energy: 0.430 local terms energy: -133.704344 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -513.587497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.587497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163476 (E_RNA) where: Base-Base interactions energy: -399.240 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.000 local terms energy: -142.923726 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 28.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -450.778312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.778312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.475527 (E_RNA) where: Base-Base interactions energy: -343.434 where: short stacking energy: -130.506 Base-Backbone interact. energy: -2.062 local terms energy: -121.979124 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 16.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -601.487737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700167 (E_RNA) where: Base-Base interactions energy: -442.482 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.001 local terms energy: -160.499799 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -600.233199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.633479 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.001 local terms energy: -163.753571 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.400 (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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -600.515532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.804109 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.001 local terms energy: -163.633239 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -575.804919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.804919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249375 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.015 local terms energy: -149.748854 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -586.457807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917736 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.001 local terms energy: -158.982812 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.058 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -573.593791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.089151 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.005 local terms energy: -149.166218 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -539.334959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.334959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.762160 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.126 local terms energy: -134.193036 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -564.039099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436484 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.167 local terms energy: -156.966797 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -511.237163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.631501 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.002 local terms energy: -147.441087 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 26.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -454.608974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.608974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.692586 (E_RNA) where: Base-Base interactions energy: -338.061 where: short stacking energy: -129.616 Base-Backbone interact. energy: 0.367 local terms energy: -126.999446 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 10.084 (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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -608.382972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.382972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872494 (E_RNA) where: Base-Base interactions energy: -446.115 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.016 local terms energy: -162.741635 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -602.219354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.219354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654526 (E_RNA) where: Base-Base interactions energy: -450.127 where: short stacking energy: -177.519 Base-Backbone interact. energy: -0.239 local terms energy: -152.564087 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.984354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.218042 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -162.719057 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -579.669538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070934 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.002 local terms energy: -155.088039 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -577.603640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.748501 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.003 local terms energy: -141.025043 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -557.049201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.049201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258088 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -155.170 Base-Backbone interact. energy: 0.091 local terms energy: -146.957564 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -567.530126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.778659 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.172 local terms energy: -146.709569 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -555.680406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.680406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.948951 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.633 local terms energy: -140.885927 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -508.583389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.583389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.755331 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.118 local terms energy: -141.332044 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 28.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -447.896171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.896171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.826989 (E_RNA) where: Base-Base interactions energy: -349.021 where: short stacking energy: -128.825 Base-Backbone interact. energy: 2.460 local terms energy: -111.265209 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 9.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -607.129220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631024 (E_RNA) where: Base-Base interactions energy: -440.585 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.002 local terms energy: -167.043699 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -602.884184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.884184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.159775 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.005 local terms energy: -163.081360 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -51.057 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -586.602016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.602016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801150 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.087 local terms energy: -163.773272 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -580.339739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.339739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.419930 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.002 local terms energy: -149.748822 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -549.903815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.903815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.201464 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.324 local terms energy: -138.258410 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -580.734624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023502 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.035 local terms energy: -145.057160 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -562.280579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.280579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715193 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.413 local terms energy: -136.019882 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -546.077843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.077843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.663877 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.246 local terms energy: -140.942181 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -46.913 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: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -466.356138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.356138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.210263 (E_RNA) where: Base-Base interactions energy: -336.360 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.308 local terms energy: -140.542757 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 10.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -490.159820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.159820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.088383 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.004 local terms energy: -139.460929 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 26.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.304227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.304227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.460335 (E_RNA) where: Base-Base interactions energy: -445.893 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.003 local terms energy: -161.740972 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -609.314444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.314444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.541266 (E_RNA) where: Base-Base interactions energy: -438.272 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.001 local terms energy: -171.268377 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -590.395382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418516 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.042 local terms energy: -161.190662 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -48.328 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: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -546.907248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.907248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.062746 (E_RNA) where: Base-Base interactions energy: -408.917 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.246 local terms energy: -138.542216 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -570.660020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.031806 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.004 local terms energy: -143.173969 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -587.705858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.705858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935317 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.003 local terms energy: -155.205883 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -554.341064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.641326 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.044 local terms energy: -138.104203 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -48.034 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -540.912776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.912776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.136589 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.007 local terms energy: -139.396451 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -474.373738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.373738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.060813 (E_RNA) where: Base-Base interactions energy: -366.001 where: short stacking energy: -139.674 Base-Backbone interact. energy: 3.100 local terms energy: -120.159800 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -485.043537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.043537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.233663 (E_RNA) where: Base-Base interactions energy: -386.340 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.007 local terms energy: -128.579038 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 28.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -607.503805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.503805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.606078 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -173.439 Base-Backbone interact. energy: -0.244 local terms energy: -166.212981 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -601.178668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.178668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488471 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.041 local terms energy: -161.887871 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -566.297509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.853762 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.271 local terms energy: -151.361459 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -573.328897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736131 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.070 local terms energy: -145.823492 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -591.130517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.130517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326522 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.002 local terms energy: -159.772687 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -565.882797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224490 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.003 local terms energy: -141.308506 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -552.324326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.324326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.814335 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.003 local terms energy: -141.441467 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -551.385005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.385005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.761363 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.125 local terms energy: -134.305287 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -47.130 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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -482.397163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.397163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.026635 (E_RNA) where: Base-Base interactions energy: -380.356 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.003 local terms energy: -130.069134 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 26.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -459.583727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.583727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.623403 (E_RNA) where: Base-Base interactions energy: -331.687 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.958 local terms energy: -136.978863 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 10.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -603.681681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.681681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.862944 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.002 local terms energy: -162.424156 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.683 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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -608.852054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.852054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.961035 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.001 local terms energy: -170.290154 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -53.179 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -578.181893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619871 (E_RNA) where: Base-Base interactions energy: -425.295 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.248 local terms energy: -153.076120 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -585.173016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491871 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.042 local terms energy: -150.888834 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -584.562080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.562080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146760 (E_RNA) where: Base-Base interactions energy: -438.739 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.000 local terms energy: -146.407055 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -570.787322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.787322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409967 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.003 local terms energy: -152.816417 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -572.258748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.467269 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.001 local terms energy: -146.066515 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.940 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -562.414427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.414427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.191778 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.865 local terms energy: -147.601253 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -46.600 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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -467.873059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.873059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.945723 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.004 local terms energy: -107.059969 where: bonds (distance) C4'-P energy: -5.966 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 27.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -456.205293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.205293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.891817 (E_RNA) where: Base-Base interactions energy: -327.836 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.177 local terms energy: -140.878369 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 12.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -618.065134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.065134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.283896 (E_RNA) where: Base-Base interactions energy: -450.061 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.616 local terms energy: -167.607529 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.579 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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -598.864359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282651 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.001 local terms energy: -161.994115 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -590.303466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.303466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622784 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.002 local terms energy: -160.414140 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -50.662 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -573.335956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.533122 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -159.871 Base-Backbone interact. energy: 0.254 local terms energy: -144.993186 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -40.754 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -579.657039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928781 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.005 local terms energy: -151.324283 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.196 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: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -569.594706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830259 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.166 local terms energy: -143.978858 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -562.487755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.772913 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.001 local terms energy: -144.051101 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -549.260349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.260349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.536480 (E_RNA) where: Base-Base interactions energy: -405.774 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.044 local terms energy: -144.966846 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -480.816626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.816626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.116592 (E_RNA) where: Base-Base interactions energy: -375.246 where: short stacking energy: -142.361 Base-Backbone interact. energy: -0.004 local terms energy: -134.502972 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 28.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -478.775874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.775874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.497580 (E_RNA) where: Base-Base interactions energy: -358.040 where: short stacking energy: -137.122 Base-Backbone interact. energy: -1.921 local terms energy: -129.536951 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -606.317949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.487113 (E_RNA) where: Base-Base interactions energy: -433.458 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.001 local terms energy: -173.028055 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -588.716579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.883629 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.001 local terms energy: -157.354002 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -49.511 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -594.659152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.044421 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.413 local terms energy: -160.714156 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -590.110532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224663 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.002 local terms energy: -162.287414 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -558.570462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.570462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.043347 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.016 local terms energy: -134.901306 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -578.369862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.369862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636039 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.002 local terms energy: -156.713882 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -545.688694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.688694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.135985 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.016 local terms energy: -140.577814 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -556.249942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559696 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.000 local terms energy: -142.588680 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -496.463445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.463445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.404187 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.001 local terms energy: -138.968787 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 28.941 (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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -468.582594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.582594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.411162 (E_RNA) where: Base-Base interactions energy: -353.955 where: short stacking energy: -138.494 Base-Backbone interact. energy: 1.355 local terms energy: -126.811683 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 10.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -602.340413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.340413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724287 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.011 local terms energy: -164.238255 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -596.233922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.475079 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.002 local terms energy: -161.863059 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -600.048103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.048103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.208996 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.555908 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -49.431 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: 208 Temperature: 1.050000 Total energy: -598.241733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.241733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602322 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.000 local terms energy: -163.051272 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -563.150666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.150666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.576584 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.934 local terms energy: -137.346984 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -578.063215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.063215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474801 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.251 local terms energy: -152.780225 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -551.520798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.520798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.033987 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.183 local terms energy: -145.359552 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -568.202628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.261043 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.123 local terms energy: -152.219091 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -45.986 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -499.558055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.558055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.798844 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.004 local terms energy: -138.289930 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 28.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -466.677182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.677182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.614974 (E_RNA) where: Base-Base interactions energy: -347.183 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.631 local terms energy: -128.800965 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 9.938 (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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -608.804140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.804140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.842136 (E_RNA) where: Base-Base interactions energy: -445.690 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.001 local terms energy: -163.499614 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -592.933453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.933453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287565 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.056 local terms energy: -161.766922 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -604.009626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.009626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.144661 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.001 local terms energy: -166.920439 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -561.052877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397981 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.073 local terms energy: -149.989449 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -587.981971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.110941 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.000 local terms energy: -155.408125 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -569.062692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.062692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169325 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -161.703 Base-Backbone interact. energy: 0.967 local terms energy: -141.803662 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -560.227335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.227335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.723491 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.006 local terms energy: -137.753835 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -502.680091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.680091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.742532 (E_RNA) where: Base-Base interactions energy: -383.632 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.007 local terms energy: -146.414027 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 27.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -544.564602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.564602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.012688 (E_RNA) where: Base-Base interactions energy: -398.588 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.013 local terms energy: -146.410893 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -47.051 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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -471.781043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.781043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.330790 (E_RNA) where: Base-Base interactions energy: -353.273 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.625 local terms energy: -127.432642 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -595.514058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.901036 (E_RNA) where: Base-Base interactions energy: -444.891 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.257 local terms energy: -150.752821 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -602.408478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.708096 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.000 local terms energy: -167.258827 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -605.480008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.480008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.728791 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.015 local terms energy: -169.005861 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -558.808766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.808766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877848 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.298 local terms energy: -145.876357 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -579.789374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.005466 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.001 local terms energy: -151.772108 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -592.312752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621167 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.043 local terms energy: -163.899862 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -52.186 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -561.306611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.306611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.535972 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.001 local terms energy: -134.870479 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -494.404296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.404296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.496679 (E_RNA) where: Base-Base interactions energy: -385.270 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.006 local terms energy: -136.220379 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 27.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -549.976999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464719 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.005 local terms energy: -142.323442 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -47.873 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: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -472.245964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.245964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.302527 (E_RNA) where: Base-Base interactions energy: -363.904 where: short stacking energy: -137.485 Base-Backbone interact. energy: 0.812 local terms energy: -119.210522 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 10.057 (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: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -605.765024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.926765 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.011 local terms energy: -168.608294 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -605.166260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.166260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.432643 (E_RNA) where: Base-Base interactions energy: -434.445 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.042 local terms energy: -172.253390 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -602.591838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.591838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820072 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -170.242 Base-Backbone interact. energy: 0.683 local terms energy: -163.928282 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -579.410789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.410789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166855 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.001 local terms energy: -151.028161 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.008 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: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -561.482532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.482532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.085063 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -157.901 Base-Backbone interact. energy: 0.728 local terms energy: -146.774049 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -573.243696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584730 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.001 local terms energy: -148.861935 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.424 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -584.283644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734630 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.002 local terms energy: -152.354711 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -49.496 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -563.649698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.649698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840498 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.001 local terms energy: -145.054078 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -504.728823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.728823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.920141 (E_RNA) where: Base-Base interactions energy: -391.096 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.242 local terms energy: -145.696053 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 28.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -494.039006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.039006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.030944 (E_RNA) where: Base-Base interactions energy: -377.336 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.480 local terms energy: -117.214965 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -602.804625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.804625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.358953 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.002 local terms energy: -163.412520 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.500020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.697154 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.002 local terms energy: -167.896298 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -608.060144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.060144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.164017 (E_RNA) where: Base-Base interactions energy: -442.044 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.000 local terms energy: -166.119642 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -596.740016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.740016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.846314 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.126 local terms energy: -163.111937 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -52.189 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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -579.704718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.704718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972061 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.047 local terms energy: -156.524902 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -544.588917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.588917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.970163 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -152.967 Base-Backbone interact. energy: 3.540 local terms energy: -136.890724 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -563.836200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031053 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.002 local terms energy: -151.765231 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -569.728386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404289 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.282 local terms energy: -152.629610 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -497.915366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.807632 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.379 local terms energy: -124.762893 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -39.230 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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -497.923502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.923502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.454440 (E_RNA) where: Base-Base interactions energy: -379.715 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.005 local terms energy: -148.286960 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 28.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -601.515271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844441 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.010 local terms energy: -160.265374 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -599.514503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.944885 (E_RNA) where: Base-Base interactions energy: -443.185 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.001 local terms energy: -156.759291 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -49.486 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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -589.101702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.101702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349668 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.002 local terms energy: -151.605262 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -588.094576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727078 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.493 local terms energy: -154.828999 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -49.809 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: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -576.314392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.314392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461877 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.008 local terms energy: -155.872101 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -576.526934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.666305 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.240 local terms energy: -151.621312 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.459 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -542.012224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.012224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.751254 (E_RNA) where: Base-Base interactions energy: -403.980 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.481 local terms energy: -138.290288 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -561.506781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.551628 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.001 local terms energy: -136.640095 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.675 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -503.316246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.316246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504658 (E_RNA) where: Base-Base interactions energy: -373.652 where: short stacking energy: -141.601 Base-Backbone interact. energy: 1.827 local terms energy: -132.680371 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -38.026 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -484.169760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.169760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.475597 (E_RNA) where: Base-Base interactions energy: -372.698 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.001 local terms energy: -138.161580 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 26.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -606.741107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815174 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.000 local terms energy: -167.699235 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -601.632802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.632802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850460 (E_RNA) where: Base-Base interactions energy: -440.343 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.013 local terms energy: -161.494238 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -591.420725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.420725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820101 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.177 local terms energy: -156.387347 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -591.607520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.840233 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.124 local terms energy: -157.469475 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -584.332955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585077 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.158 local terms energy: -150.938511 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -574.473451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608902 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -140.388283 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.874 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: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -565.283921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531797 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.122 local terms energy: -146.036040 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -536.486465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.486465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.741552 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.069 local terms energy: -136.659640 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -42.415 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -486.475088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.475088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.356004 (E_RNA) where: Base-Base interactions energy: -378.151 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.012 local terms energy: -135.345682 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 26.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -491.845133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.845133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.356631 (E_RNA) where: Base-Base interactions energy: -373.477 where: short stacking energy: -142.039 Base-Backbone interact. energy: 3.423 local terms energy: -124.302656 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -621.699086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.699086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.983254 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.001 local terms energy: -177.754161 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -599.166641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286918 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -165.779 Base-Backbone interact. energy: 0.438 local terms energy: -168.077242 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -595.103439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.103439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.118430 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.052 local terms energy: -156.170978 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -588.408931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.408931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551064 (E_RNA) where: Base-Base interactions energy: -440.955 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.001 local terms energy: -147.843307 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -580.620442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799697 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.011 local terms energy: -154.871305 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -582.628885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.831808 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.001 local terms energy: -150.829909 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -572.122181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.122181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.371863 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.038 local terms energy: -157.313017 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -518.171055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.171055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.338149 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -141.996 Base-Backbone interact. energy: 0.138 local terms energy: -127.120618 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -480.659297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.723578 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.315 local terms energy: -131.186255 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 26.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -493.347641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.347641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.768374 (E_RNA) where: Base-Base interactions energy: -362.913 where: short stacking energy: -139.332 Base-Backbone interact. energy: 1.265 local terms energy: -134.119513 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -600.741304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.060177 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.005 local terms energy: -159.810231 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.139252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.139252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525403 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.043 local terms energy: -162.132650 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.548 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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -585.707800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.231532 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.028 local terms energy: -159.038442 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -587.775598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.775598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910367 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.002 local terms energy: -155.169200 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -45.588 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: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -583.990437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.990437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.404459 (E_RNA) where: Base-Base interactions energy: -423.685 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.487 local terms energy: -160.231590 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -51.307 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -578.795092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091380 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.004 local terms energy: -152.586856 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -547.658644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.658644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096095 (E_RNA) where: Base-Base interactions energy: -408.192 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.424 local terms energy: -139.479948 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -559.809873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.809873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.306892 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.598 local terms energy: -140.750064 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -494.099961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.099961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.526863 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.002 local terms energy: -138.558345 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 28.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -468.600363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.600363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.885349 (E_RNA) where: Base-Base interactions energy: -353.091 where: short stacking energy: -135.836 Base-Backbone interact. energy: 1.292 local terms energy: -119.086125 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -36.177 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.865953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.865953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.224909 (E_RNA) where: Base-Base interactions energy: -443.095 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.032 local terms energy: -168.097469 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -51.470 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -598.576874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.768964 (E_RNA) where: Base-Base interactions energy: -444.892 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.001 local terms energy: -153.876402 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.755 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -586.566629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.848837 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.031 local terms energy: -147.198177 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -47.486 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -586.104060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.104060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.225901 (E_RNA) where: Base-Base interactions energy: -429.609 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.123 local terms energy: -156.493152 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -580.064219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.207784 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.043 local terms energy: -145.810402 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -538.683607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.683607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484459 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.141 local terms energy: -138.621465 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -567.907966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437746 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.289 local terms energy: -147.748161 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -562.386188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586656 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.160 local terms energy: -148.317143 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -505.514119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.514119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.045370 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.001 local terms energy: -143.566304 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 26.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -487.469429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.469429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487908 (E_RNA) where: Base-Base interactions energy: -366.988 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.009 local terms energy: -121.490842 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -33.524 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -608.480165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.480165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674903 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.003 local terms energy: -161.922431 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -612.199675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.505324 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.003 local terms energy: -169.392329 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -586.389917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.389917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.512386 (E_RNA) where: Base-Base interactions energy: -437.743 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.006 local terms energy: -149.907906 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -594.085626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441541 (E_RNA) where: Base-Base interactions energy: -438.212 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.002 local terms energy: -156.227035 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -546.121290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.121290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690693 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.120 local terms energy: -142.876844 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -42.186 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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -569.477490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.477490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.844793 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.009 local terms energy: -144.703776 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -564.339168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.862984 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.001 local terms energy: -143.870061 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -565.212807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.551514 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.001 local terms energy: -148.257503 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -504.177496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.177496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236500 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -137.274 Base-Backbone interact. energy: 1.965 local terms energy: -134.764611 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -489.885891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.885891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.612514 (E_RNA) where: Base-Base interactions energy: -361.565 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.085 local terms energy: -151.961810 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 23.727 (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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -609.316892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.316892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.555724 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.002 local terms energy: -172.342982 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -597.879294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.080691 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.016 local terms energy: -157.508840 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -595.732977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.732977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769278 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.001 local terms energy: -158.888718 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -583.611320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997541 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -154.244847 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -551.768986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032278 (E_RNA) where: Base-Base interactions energy: -402.123 where: short stacking energy: -154.035 Base-Backbone interact. energy: 0.843 local terms energy: -151.443848 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -560.084188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.583374 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.025 local terms energy: -139.038107 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -577.930234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.147295 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.001 local terms energy: -160.899759 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -522.254776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.254776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.949545 (E_RNA) where: Base-Base interactions energy: -382.147 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.512 local terms energy: -140.290367 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -551.548304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.548304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.165737 (E_RNA) where: Base-Base interactions energy: -407.053 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.004 local terms energy: -145.108668 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -48.443 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: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -487.637881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.637881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.050427 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -158.356 Base-Backbone interact. energy: 1.081 local terms energy: -130.072146 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 26.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -610.253461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.437611 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.011 local terms energy: -166.484634 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -587.903247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.140270 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.007 local terms energy: -159.675576 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -48.374 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -584.739846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.739846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093615 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.002 local terms energy: -159.409795 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -589.683382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.683382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896484 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.011 local terms energy: -153.491922 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -575.793698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.793698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162955 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.013 local terms energy: -147.908671 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -550.694049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.694049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.773393 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.058 local terms energy: -141.799519 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -572.868305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.868305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188284 (E_RNA) where: Base-Base interactions energy: -418.248 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.366 local terms energy: -154.574071 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -49.444 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -506.928640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.928640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.840337 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -137.044 Base-Backbone interact. energy: 0.269 local terms energy: -146.423006 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -500.669869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.669869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.078779 (E_RNA) where: Base-Base interactions energy: -382.129 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.160 local terms energy: -146.789706 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 28.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -549.237612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.237612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.115023 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.037 local terms energy: -149.489793 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -609.805387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.805387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.049181 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.249 local terms energy: -166.452765 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.947 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: 221 Temperature: 0.950000 Total energy: -597.078583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413177 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.043 local terms energy: -161.611819 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.998 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -591.009753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.229835 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.002 local terms energy: -151.198078 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.227 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: 221 Temperature: 1.050000 Total energy: -590.369620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.369620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.708965 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.001 local terms energy: -155.844515 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -584.172436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611302 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.001 local terms energy: -152.703494 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -551.067016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.067016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.283002 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.155 local terms energy: -143.030815 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -43.177 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: 221 Temperature: 1.200000 Total energy: -572.444657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846281 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.001 local terms energy: -147.897415 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -503.820786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.820786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153216 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.005 local terms energy: -146.096695 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 28.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -494.662492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.662492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.878435 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.070 local terms energy: -123.250128 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -548.062390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.062390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.154431 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.001 local terms energy: -131.483202 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -601.403088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.403088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890895 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.193 local terms energy: -173.059284 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -52.124 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: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -606.647819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.647819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693301 (E_RNA) where: Base-Base interactions energy: -444.035 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.000 local terms energy: -162.658024 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -54.016 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -586.471358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.514183 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.043 local terms energy: -156.532885 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -585.972859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.059231 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.001 local terms energy: -153.419459 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.893 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: 222 Temperature: 1.100000 Total energy: -582.316890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.316890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525315 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.028 local terms energy: -152.805410 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -552.225120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.225120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.388785 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.101 local terms energy: -139.737112 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -43.028 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: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -564.956845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.956845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408014 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.158 local terms energy: -153.538095 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.623 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -509.540011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.540011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.629975 (E_RNA) where: Base-Base interactions energy: -407.989 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.007 local terms energy: -134.044487 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 29.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -549.727933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.727933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024678 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.001 local terms energy: -132.792974 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -485.509615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.509615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.361855 (E_RNA) where: Base-Base interactions energy: -359.012 where: short stacking energy: -135.024 Base-Backbone interact. energy: 2.439 local terms energy: -130.788585 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -38.206 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -601.916943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103557 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.116 local terms energy: -161.512865 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -591.071284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.071284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235463 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.046 local terms energy: -156.560340 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -596.895453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.175510 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.013 local terms energy: -160.149140 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -590.738659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.738659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092002 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.080837 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.518 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: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -573.290320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622749 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.317 local terms energy: -152.633671 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -576.702321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900332 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.060 local terms energy: -153.651586 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -552.566355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.566355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274517 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.127 local terms energy: -140.061636 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -550.246800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.246800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735040 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.020 local terms energy: -142.755569 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.691 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -487.952074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.952074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.574874 (E_RNA) where: Base-Base interactions energy: -375.992 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.096 local terms energy: -142.573875 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 30.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -485.361345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.361345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.012313 (E_RNA) where: Base-Base interactions energy: -351.708 where: short stacking energy: -136.887 Base-Backbone interact. energy: 2.507 local terms energy: -138.811843 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 2.651 (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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -607.190387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.190387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.246901 (E_RNA) where: Base-Base interactions energy: -449.561 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.002 local terms energy: -157.684211 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.670 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: 224 Temperature: 0.950000 Total energy: -594.938815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.938815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.232520 (E_RNA) where: Base-Base interactions energy: -435.209 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.056 local terms energy: -159.967653 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.907 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: 224 Temperature: 1.000000 Total energy: -604.693178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.693178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.023607 (E_RNA) where: Base-Base interactions energy: -439.546 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.001 local terms energy: -165.476081 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -598.460070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.460070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.637519 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.238 local terms energy: -172.871767 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -577.161141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802207 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.001 local terms energy: -154.825775 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -557.437322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567922 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.006 local terms energy: -147.750185 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -561.645101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.645101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.133117 (E_RNA) where: Base-Base interactions energy: -415.096 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.036 local terms energy: -147.001611 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -537.231701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.231701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.157995 (E_RNA) where: Base-Base interactions energy: -400.255 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.212 local terms energy: -137.690872 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -41.040 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: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -508.357675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.357675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.480711 (E_RNA) where: Base-Base interactions energy: -399.738 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.290 local terms energy: -134.452398 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 26.123 (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: 224 Temperature: 1.350000 Total energy: -490.334216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.334216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.604079 (E_RNA) where: Base-Base interactions energy: -365.784 where: short stacking energy: -131.435 Base-Backbone interact. energy: 1.345 local terms energy: -128.165550 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -609.507478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.507478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663623 (E_RNA) where: Base-Base interactions energy: -448.025 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.001 local terms energy: -161.638305 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -595.013969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.013969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.186007 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.002 local terms energy: -154.488524 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -599.897559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165294 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.002 local terms energy: -164.486472 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -584.276677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.405072 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.003 local terms energy: -158.290648 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -595.671348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.671348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814803 (E_RNA) where: Base-Base interactions energy: -445.914 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.290 local terms energy: -149.610721 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -567.648386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021852 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.001 local terms energy: -146.138104 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -574.481694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.026608 (E_RNA) where: Base-Base interactions energy: -418.279 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.003 local terms energy: -156.744221 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -543.905243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.638885 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -139.686 Base-Backbone interact. energy: 2.054 local terms energy: -152.532544 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -43.047 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -496.904369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.904369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.171538 (E_RNA) where: Base-Base interactions energy: -396.063 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.008 local terms energy: -127.100748 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 26.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -492.925874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.925874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.316685 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -137.017 Base-Backbone interact. energy: -0.437 local terms energy: -132.979087 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -40.860 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -608.095922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.095922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.349261 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.001 local terms energy: -166.401151 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -53.469 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -601.138599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.138599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.306698 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.041 local terms energy: -156.035293 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -600.321308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.393266 (E_RNA) where: Base-Base interactions energy: -443.938 where: short stacking energy: -170.732 Base-Backbone interact. energy: 0.720 local terms energy: -157.174609 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.044 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: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -586.232547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714689 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.043 local terms energy: -157.513041 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.286 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -577.302275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.302275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878153 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.322 local terms energy: -154.164031 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -48.104 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -583.443685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.443685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031076 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.001 local terms energy: -160.581454 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.930 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: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -532.684612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.684612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.208650 (E_RNA) where: Base-Base interactions energy: -398.755 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.052 local terms energy: -134.402092 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -554.893905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.893905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.105142 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.001 local terms energy: -145.192365 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -494.536667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.536667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.760812 (E_RNA) where: Base-Base interactions energy: -371.502 where: short stacking energy: -140.693 Base-Backbone interact. energy: 3.498 local terms energy: -127.757705 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -479.037539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.037539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.889338 (E_RNA) where: Base-Base interactions energy: -370.171 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.001 local terms energy: -138.390261 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 27.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -612.476487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.476487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.831112 (E_RNA) where: Base-Base interactions energy: -443.595 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.043 local terms energy: -169.193954 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -51.240 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: 227 Temperature: 0.950000 Total energy: -605.275052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.524154 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.587 local terms energy: -166.046398 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -595.929282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.929282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196432 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.042 local terms energy: -157.063697 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -588.636264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.636264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089893 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.001 local terms energy: -164.831801 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -573.660727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.660727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762674 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.041 local terms energy: -144.405096 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -543.065419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.065419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.240063 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.088 local terms energy: -135.507829 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -581.816130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096578 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.001 local terms energy: -155.772991 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -501.692564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.692564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.884747 (E_RNA) where: Base-Base interactions energy: -372.019 where: short stacking energy: -142.401 Base-Backbone interact. energy: 0.958 local terms energy: -132.823951 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -569.555487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.555487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.875917 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.003 local terms energy: -153.584163 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -475.496734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.496734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.902894 (E_RNA) where: Base-Base interactions energy: -375.517 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.125 local terms energy: -131.260942 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 31.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -612.920369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.920369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.970240 (E_RNA) where: Base-Base interactions energy: -439.822 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.002 local terms energy: -173.146136 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -606.342674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.342674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.599876 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.003 local terms energy: -162.192360 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -593.297755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471927 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.001 local terms energy: -159.672621 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -582.820030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149292 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.001 local terms energy: -157.800058 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -560.790138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.277683 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -152.627 Base-Backbone interact. energy: 0.316 local terms energy: -154.494671 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -43.485 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -580.289688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571366 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.042 local terms energy: -149.464169 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -575.641374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.641374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987324 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.000 local terms energy: -160.604218 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -495.722666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.722666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.359600 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -128.865 Base-Backbone interact. energy: 2.455 local terms energy: -134.734905 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -559.317728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544071 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -155.077 Base-Backbone interact. energy: 0.042 local terms energy: -144.634745 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -485.424386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701949 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.158 local terms energy: -143.417840 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 29.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -608.614513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.614513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.801925 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.000 local terms energy: -166.646977 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -606.633558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782695 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.002 local terms energy: -163.409787 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -603.897787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.897787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.254451 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.001 local terms energy: -168.101226 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -565.585751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.585751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047953 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.102 local terms energy: -146.376748 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -44.723 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -580.787105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.998612 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.001 local terms energy: -156.532567 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -573.142960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801334 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.001 local terms energy: -158.446134 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -571.566567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.101764 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.002 local terms energy: -147.985357 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.500 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -569.747256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.747256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873113 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.001 local terms energy: -142.542720 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -484.387243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.387243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.804576 (E_RNA) where: Base-Base interactions energy: -357.000 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.489 local terms energy: -131.315615 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -488.187446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.187446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.449016 (E_RNA) where: Base-Base interactions energy: -376.485 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.202 local terms energy: -138.762505 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 27.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -602.112818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.112818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369839 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.001 local terms energy: -166.373077 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -607.618319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.661624 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.001 local terms energy: -165.121611 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -581.514174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795320 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.181 local terms energy: -147.849536 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -44.767 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: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -594.714446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.714446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.962962 (E_RNA) where: Base-Base interactions energy: -435.649 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.122 local terms energy: -159.191333 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.526 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: 230 Temperature: 1.100000 Total energy: -591.891852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.891852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.105687 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.001 local terms energy: -165.133186 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -574.799672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.074951 (E_RNA) where: Base-Base interactions energy: -416.257 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.003 local terms energy: -158.815202 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -578.075716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.075716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.635252 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.000 local terms energy: -159.380097 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -573.601293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.601293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.947654 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.001 local terms energy: -154.346825 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -517.201034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.201034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.830188 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.021 local terms energy: -145.457758 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 27.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -458.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.222372 (E_RNA) where: Base-Base interactions energy: -336.761 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.008 local terms energy: -124.453717 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -614.342319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.342319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.596203 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.432 local terms energy: -167.204986 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -599.756634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.887725 (E_RNA) where: Base-Base interactions energy: -448.018 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.001 local terms energy: -151.868875 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -51.272 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -573.887254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.887254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331325 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.742 local terms energy: -156.793073 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -601.151681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.151681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.332943 (E_RNA) where: Base-Base interactions energy: -437.368 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.001 local terms energy: -164.065282 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -582.033654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.224766 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.015 local terms energy: -156.629890 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -578.455304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.455304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.548197 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.575 local terms energy: -142.370089 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -571.090531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.090531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.271156 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.002 local terms energy: -146.975617 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.370 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: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -544.850499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.850499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.197026 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.141 local terms energy: -131.692364 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -504.233739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.233739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.045661 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -156.310 Base-Backbone interact. energy: 0.004 local terms energy: -145.023710 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 30.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -460.489640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.489640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.763210 (E_RNA) where: Base-Base interactions energy: -332.022 where: short stacking energy: -124.715 Base-Backbone interact. energy: 0.098 local terms energy: -132.838682 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 4.274 (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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -611.358631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.358631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.611319 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.001 local terms energy: -164.633075 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -52.286 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -605.567296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.567296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.704612 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.222 local terms energy: -171.394477 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -585.596108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.596108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709837 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.128 local terms energy: -155.095749 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.633 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -579.765519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.765519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971241 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -162.645 Base-Backbone interact. energy: 0.912 local terms energy: -151.971781 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -577.413627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.413627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.166565 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.024 local terms energy: -155.522516 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.921 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -582.028692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.028692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.182884 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.168 local terms energy: -150.892618 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -572.658325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969256 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.001 local terms energy: -157.366989 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -572.723551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.088266 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.001 local terms energy: -151.735860 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -520.201878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.858635 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -142.000 Base-Backbone interact. energy: -0.242 local terms energy: -139.974523 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -510.088119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.088119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.782387 (E_RNA) where: Base-Base interactions energy: -386.122 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.001 local terms energy: -151.659436 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 27.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -614.532305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.532305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.664043 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.002 local terms energy: -169.477706 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -612.067655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.067655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.203404 (E_RNA) where: Base-Base interactions energy: -449.425 where: short stacking energy: -176.063 Base-Backbone interact. energy: -0.001 local terms energy: -163.167658 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -598.648205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848601 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.006 local terms energy: -168.798558 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -591.689424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.126284 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.052 local terms energy: -161.019733 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -587.358225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.358225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.694018 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.003 local terms energy: -153.943139 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.743 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -588.196517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.196517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292390 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.001 local terms energy: -170.530508 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -570.818469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.891570 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.043 local terms energy: -150.467441 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -548.238032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.238032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.797268 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.068 local terms energy: -136.873823 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -561.119573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.119573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.246297 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.001 local terms energy: -143.884640 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -46.362 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -481.858586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.858586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.452170 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.003 local terms energy: -140.963478 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 26.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -606.109724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.109724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.144077 (E_RNA) where: Base-Base interactions energy: -444.927 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.005 local terms energy: -161.212631 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -603.364078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.364078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.490670 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -174.350 Base-Backbone interact. energy: -0.001 local terms energy: -162.909062 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -599.916281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016687 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.230 local terms energy: -159.790810 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -599.592156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.592156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660174 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -173.540 Base-Backbone interact. energy: 0.776 local terms energy: -159.377754 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -594.250825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.250825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.438927 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.000 local terms energy: -160.983822 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -51.044 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -567.269408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.269408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552052 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.019 local terms energy: -146.569609 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -558.823027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.823027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403003 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.291 local terms energy: -152.402764 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -563.108263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.108263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.651140 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.643 local terms energy: -139.925177 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -47.914 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -554.978010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.978010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.314233 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.004 local terms energy: -134.010722 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -477.119722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.119722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.505599 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.005 local terms energy: -114.937222 where: bonds (distance) C4'-P energy: -8.383 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 26.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -607.941581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.032345 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -174.293 Base-Backbone interact. energy: -0.000 local terms energy: -160.904459 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.776 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.912529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.912529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.384590 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.414 local terms energy: -158.022904 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.782 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -598.985575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.505398 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.006 local terms energy: -166.032827 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -51.217 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -587.096844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.096844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.551506 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.001 local terms energy: -149.349595 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -585.006587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.453191 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -155.014440 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -571.504302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.504302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.706135 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.003 local terms energy: -148.506331 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -560.911517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418612 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.055 local terms energy: -147.690982 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -566.073283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.073283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437142 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.002 local terms energy: -145.740360 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -564.732427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.968668 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.000 local terms energy: -148.941318 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.581 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -476.330772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.330772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694625 (E_RNA) where: Base-Base interactions energy: -368.927 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.042 local terms energy: -129.655427 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 21.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -607.792943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.792943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.072095 (E_RNA) where: Base-Base interactions energy: -446.403 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.004 local terms energy: -161.664959 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -605.280236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.280236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.547172 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.003 local terms energy: -166.401428 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -52.368 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -592.528387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.528387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.819200 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.017 local terms energy: -157.341138 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -593.792529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.792529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.118023 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.001 local terms energy: -158.487833 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.271 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -583.605156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.605156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755838 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -147.265288 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -51.695 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -583.977890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.977890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.295890 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.007 local terms energy: -156.409663 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -574.638489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.638489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189884 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.212 local terms energy: -161.562002 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -553.944733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.434692 (E_RNA) where: Base-Base interactions energy: -412.058 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.012 local terms energy: -142.363892 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -561.486356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.486356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.788615 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.001 local terms energy: -147.015972 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -478.450389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.450389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.335773 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -153.478 Base-Backbone interact. energy: 0.575 local terms energy: -119.217936 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 21.885 (S_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: 237 Temperature: 0.900000 Total energy: -608.913703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.913703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.396586 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.291 local terms energy: -167.627601 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -51.114 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -604.032906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221629 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.001 local terms energy: -163.124473 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.389 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: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -599.466271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982132 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.002 local terms energy: -164.372611 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -589.569944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.569944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801356 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.003 local terms energy: -151.262026 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -576.251624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.632561 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.007 local terms energy: -150.893179 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -592.897180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171567 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.027 local terms energy: -156.387208 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -569.453806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841890 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.001 local terms energy: -151.412805 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -559.007880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.007880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.579196 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.035 local terms energy: -148.367866 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -559.927984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.319813 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.239 local terms energy: -135.294559 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -45.799 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -475.324942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.324942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.173462 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.148 local terms energy: -119.863120 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 24.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -613.473731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.473731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.651811 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -175.944 Base-Backbone interact. energy: -0.607 local terms energy: -170.444271 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -53.149 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: 238 Temperature: 0.950000 Total energy: -603.405420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.405420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.477168 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.008 local terms energy: -165.819499 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.343 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -597.504177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965658 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.003 local terms energy: -157.375843 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -590.187824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338838 (E_RNA) where: Base-Base interactions energy: -428.649 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.026 local terms energy: -161.663589 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -585.138607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.138607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349316 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.004 local terms energy: -160.035418 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -578.417198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.417198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.696194 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.001 local terms energy: -155.210317 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -566.567056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980973 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.239 local terms energy: -145.096825 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -580.027252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.027252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340065 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.009 local terms energy: -153.639435 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -560.668330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.668330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.820767 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.001 local terms energy: -142.315336 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -47.029 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -478.519783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.519783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515742 (E_RNA) where: Base-Base interactions energy: -371.146 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.186 local terms energy: -135.183611 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 27.996 (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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -614.749581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.749581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.861606 (E_RNA) where: Base-Base interactions energy: -444.783 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.002 local terms energy: -170.075663 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -53.983 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: 239 Temperature: 0.950000 Total energy: -604.310353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396090 (E_RNA) where: Base-Base interactions energy: -445.939 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.001 local terms energy: -158.456762 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.111 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: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -600.971083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.321048 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.001 local terms energy: -165.482205 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -591.288168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.288168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.769842 (E_RNA) where: Base-Base interactions energy: -438.979 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.019 local terms energy: -152.771579 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.772 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -582.148417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.148417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252202 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.173 local terms energy: -152.510612 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -571.458154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.458154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.063273 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.001 local terms energy: -155.117936 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -50.501 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -568.835253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.835253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.995906 (E_RNA) where: Base-Base interactions energy: -430.770 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.002 local terms energy: -138.224784 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.725 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: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -562.495107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.783672 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.002 local terms energy: -143.039886 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -557.467842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.467842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609387 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.003 local terms energy: -138.230683 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -46.241 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -475.117351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.117351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.422756 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.018 local terms energy: -126.432666 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 27.305 (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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -615.284580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.284580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.511173 (E_RNA) where: Base-Base interactions energy: -450.435 where: short stacking energy: -179.784 Base-Backbone interact. energy: -0.044 local terms energy: -165.032762 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -51.691 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -604.343569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.343569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490757 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.000 local terms energy: -167.506653 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -49.426 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -595.532016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.079792 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.001 local terms energy: -168.566687 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.478 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -593.120593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244357 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.001 local terms energy: -153.661273 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -48.766 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -580.957971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.139728 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.002 local terms energy: -156.467084 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -583.426705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.456208 (E_RNA) where: Base-Base interactions energy: -431.934 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.002 local terms energy: -151.520506 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -566.856327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468910 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.001 local terms energy: -144.730800 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -46.591 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -537.181882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.181882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227968 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.068 local terms energy: -135.952661 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -44.737 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: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -551.785318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.785318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.674933 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.042 local terms energy: -147.001459 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -476.589626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.589626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.747082 (E_RNA) where: Base-Base interactions energy: -374.951 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.253 local terms energy: -128.543262 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 27.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -609.662060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.662060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.953543 (E_RNA) where: Base-Base interactions energy: -446.654 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.163 local terms energy: -163.136380 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -49.168 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: 241 Temperature: 0.950000 Total energy: -600.014961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.014961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342147 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.002 local terms energy: -160.306976 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -601.387884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.387884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788317 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.001 local terms energy: -169.317913 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -53.426 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -591.269736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.269736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636629 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.246 local terms energy: -165.363338 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -574.800154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.800154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906290 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.296 local terms energy: -151.488969 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -566.254450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.254450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331321 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.002 local terms energy: -142.794138 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -558.733182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267077 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.008 local terms energy: -140.262320 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -560.301230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.301230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568011 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.345 local terms energy: -146.307072 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -543.399992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.399992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873120 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.612 local terms energy: -147.136869 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -484.422483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.093122 (E_RNA) where: Base-Base interactions energy: -372.981 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.306 local terms energy: -137.326710 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 25.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -615.449671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.449671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635177 (E_RNA) where: Base-Base interactions energy: -451.930 where: short stacking energy: -177.559 Base-Backbone interact. energy: -0.000 local terms energy: -163.705046 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.264861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.357746 (E_RNA) where: Base-Base interactions energy: -446.380 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.008 local terms energy: -161.000735 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -596.323154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.515093 (E_RNA) where: Base-Base interactions energy: -434.002 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.003 local terms energy: -162.510712 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -589.665540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934949 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.001 local terms energy: -157.914644 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.403 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: 242 Temperature: 1.100000 Total energy: -578.273561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.620936 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.014 local terms energy: -155.332864 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -576.428616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.428616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997933 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.291 local terms energy: -159.143106 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -561.555929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.076532 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.003 local terms energy: -147.962513 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -552.872395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.389428 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.059 local terms energy: -138.483683 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -537.266116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.266116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.656463 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.001 local terms energy: -137.267888 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -504.636568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.636568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.518151 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.017 local terms energy: -143.270603 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 27.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -606.207933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.207933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359727 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.001 local terms energy: -161.277536 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -611.783534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.783534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.968565 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.525 local terms energy: -168.944511 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -593.495661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568617 (E_RNA) where: Base-Base interactions energy: -442.586 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.007 local terms energy: -150.975140 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.397 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: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -588.520255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.520255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650679 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.290 local terms energy: -152.862013 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.816 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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -582.553371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941442 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.631 local terms energy: -160.809206 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -575.496860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.496860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.617439 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.001 local terms energy: -150.831936 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -582.049230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.345471 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.001 local terms energy: -151.520440 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -50.642 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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -528.132146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.132146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.464657 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.007 local terms energy: -126.277992 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -552.214200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.036632 (E_RNA) where: Base-Base interactions energy: -411.931 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.885 local terms energy: -140.221261 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -502.534335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.534335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135421 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.001 local terms energy: -142.219291 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 26.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -608.214327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.214327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.301531 (E_RNA) where: Base-Base interactions energy: -445.366 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.002 local terms energy: -162.933869 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -600.206224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330528 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.002 local terms energy: -161.100978 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.529 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -589.165641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.475994 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.290 local terms energy: -161.341495 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -584.749288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.749288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.908391 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.002 local terms energy: -150.526387 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -596.282742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.282742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376472 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.002 local terms energy: -151.448417 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -566.805305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.264051 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.043 local terms energy: -153.726365 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -566.267997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.267997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.070472 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.039 local terms energy: -151.245041 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -543.255268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.255268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718495 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.028 local terms energy: -147.242649 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -556.767618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.767618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332109 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.008 local terms energy: -144.788293 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -496.957005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.957005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.510676 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -147.708 Base-Backbone interact. energy: -0.165 local terms energy: -142.621881 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 27.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -608.500050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.588778 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.001 local terms energy: -169.034304 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -598.574419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727361 (E_RNA) where: Base-Base interactions energy: -442.708 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.001 local terms energy: -156.018677 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -593.096446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414358 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.000 local terms energy: -158.551533 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.507 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -587.630765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.630765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.650184 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.000 local terms energy: -166.546394 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -574.542928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.960788 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.002 local terms energy: -143.928203 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -576.314728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.314728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766656 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.002 local terms energy: -152.006892 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -47.879 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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -574.504505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.504505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949710 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.076 local terms energy: -145.431967 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -559.312731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.312731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049801 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.241 local terms energy: -138.017809 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -47.490 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -531.206131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.206131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486239 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.622 local terms energy: -128.894790 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -497.674955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.674955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.916924 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.005 local terms energy: -138.944912 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 27.242 (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: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -601.726889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988695 (E_RNA) where: Base-Base interactions energy: -444.664 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.010 local terms energy: -157.315320 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -48.324 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: 246 Temperature: 0.950000 Total energy: -601.721423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.721423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798714 (E_RNA) where: Base-Base interactions energy: -446.840 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.001 local terms energy: -154.958409 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.823 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: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -598.798805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.798805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.340904 (E_RNA) where: Base-Base interactions energy: -437.935 where: short stacking energy: -173.571 Base-Backbone interact. energy: -0.009 local terms energy: -161.397695 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -588.267047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.267047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504841 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.001 local terms energy: -153.897050 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -570.266569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804643 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.001 local terms energy: -149.421077 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -47.027 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -582.851338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.225049 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.001 local terms energy: -152.734119 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -568.465476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.654989 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.212 local terms energy: -153.093956 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -558.376720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.376720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711690 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.241 local terms energy: -144.793214 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -534.638286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.638286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.265010 (E_RNA) where: Base-Base interactions energy: -398.847 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.146 local terms energy: -136.271547 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -492.947364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.947364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187088 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -159.688 Base-Backbone interact. energy: 1.486 local terms energy: -133.832828 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 26.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -610.662145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.662145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.235763 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.002 local terms energy: -165.822028 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.158 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: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -603.047294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.047294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250138 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.001 local terms energy: -172.113603 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -53.042 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: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -598.693836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.693836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896347 (E_RNA) where: Base-Base interactions energy: -437.751 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.002 local terms energy: -161.142748 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -51.403 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: 247 Temperature: 1.050000 Total energy: -589.938879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.938879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275490 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.002 local terms energy: -153.732748 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.663 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: 247 Temperature: 1.100000 Total energy: -583.191633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.191633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.522246 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.000 local terms energy: -151.909705 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -568.184513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462567 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.008 local terms energy: -150.863242 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.469 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -581.726885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215099 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.007 local terms energy: -156.062768 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -559.300860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.606580 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.001 local terms energy: -147.783139 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -553.802777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.121575 (E_RNA) where: Base-Base interactions energy: -416.562 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.002 local terms energy: -137.556797 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -498.760953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.760953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.867929 (E_RNA) where: Base-Base interactions energy: -384.596 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.068 local terms energy: -142.203717 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 28.107 (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: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -609.363361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.363361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.721968 (E_RNA) where: Base-Base interactions energy: -446.530 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.000 local terms energy: -163.191689 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.012 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -595.006732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.006732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120760 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.001 local terms energy: -159.526182 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -597.433673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.433673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.014973 (E_RNA) where: Base-Base interactions energy: -442.469 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.587 local terms energy: -154.958937 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.884 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: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -594.339414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680043 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -160.848067 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -567.106491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385464 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.001 local terms energy: -148.113159 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -49.570 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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -576.111696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.597374 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.001 local terms energy: -150.408194 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -573.862878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.862878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003343 (E_RNA) where: Base-Base interactions energy: -424.082 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.001 local terms energy: -149.920289 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.213 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: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -562.623967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.623967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093661 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.001 local terms energy: -143.417626 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -533.005937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.005937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.473098 (E_RNA) where: Base-Base interactions energy: -400.148 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.011 local terms energy: -133.314567 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -44.835 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -509.580011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.580011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.857782 (E_RNA) where: Base-Base interactions energy: -385.111 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.018 local terms energy: -155.457348 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 29.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -606.494039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711294 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.157 local terms energy: -166.310970 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -599.582128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.582128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.843154 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.001 local terms energy: -159.653743 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -596.686931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.092066 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.001 local terms energy: -160.130021 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -599.806624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.925188 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.004 local terms energy: -158.355586 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.060 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: 249 Temperature: 1.100000 Total energy: -577.804485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.880105 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.281 local terms energy: -145.835446 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -583.119308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.119308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332552 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.002 local terms energy: -152.478011 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -568.134309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.134309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965155 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.001 local terms energy: -147.633813 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -531.916879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.916879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.830765 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.239 local terms energy: -128.236742 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -44.150 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -550.023059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464271 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.002 local terms energy: -139.908208 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -497.765564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.765564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.539342 (E_RNA) where: Base-Base interactions energy: -396.942 where: short stacking energy: -161.061 Base-Backbone interact. energy: 0.093 local terms energy: -128.374448 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 26.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -614.007400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.007400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.127617 (E_RNA) where: Base-Base interactions energy: -448.718 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.000 local terms energy: -165.408773 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.825 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: 250 Temperature: 0.950000 Total energy: -599.343831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.464747 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.002 local terms energy: -154.931493 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -592.037162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481491 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.049 local terms energy: -161.579738 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.952 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -594.750628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.750628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982348 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.041 local terms energy: -166.310753 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -586.021095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.021095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147006 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.211 local terms energy: -158.807818 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -563.353820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.665370 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.000 local terms energy: -148.195466 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -548.946789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.946789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293797 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.117 local terms energy: -141.221176 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -560.197833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.769506 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.014 local terms energy: -156.627911 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -561.283262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697039 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.008 local terms energy: -149.249320 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.326 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -477.038481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.038481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.123383 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -142.793 Base-Backbone interact. energy: 0.666 local terms energy: -130.346410 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 29.085 (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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -602.518787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.518787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.730650 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.216 local terms energy: -161.582167 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -590.906401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329613 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.002 local terms energy: -159.645224 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -602.316978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.316978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763379 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.159 local terms energy: -165.828847 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -52.951 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -592.059633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156778 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.239 local terms energy: -158.900949 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.580 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: 251 Temperature: 1.100000 Total energy: -590.605010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.605010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919756 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.001 local terms energy: -154.209189 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -563.972053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.345063 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.001 local terms energy: -146.311140 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -555.236498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.236498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.469383 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.030 local terms energy: -147.280719 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -576.638312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.852637 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.001 local terms energy: -148.092198 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -566.426351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780247 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -163.610 Base-Backbone interact. energy: 0.288 local terms energy: -151.279562 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -50.442 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: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -484.989937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.989937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.268884 (E_RNA) where: Base-Base interactions energy: -369.687 where: short stacking energy: -147.598 Base-Backbone interact. energy: 0.881 local terms energy: -141.871000 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 25.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -604.583458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.583458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.863096 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.001 local terms energy: -161.820910 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -598.489641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.489641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582367 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.002 local terms energy: -160.748152 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -51.260 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: 252 Temperature: 1.000000 Total energy: -600.059869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.059869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558442 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.050 local terms energy: -165.285920 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.293 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -591.436108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634164 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.003 local terms energy: -155.048133 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -584.301175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.301175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.535732 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.126 local terms energy: -160.396697 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -571.713893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.713893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924247 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.131 local terms energy: -152.148769 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -49.128 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -575.082347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.082347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142883 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.002 local terms energy: -145.752418 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -48.804 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -565.122207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.122207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416375 (E_RNA) where: Base-Base interactions energy: -420.282 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.011 local terms energy: -145.123201 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -555.043500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.043500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659952 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.023 local terms energy: -144.650511 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -50.681 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -497.181662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.181662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.199076 (E_RNA) where: Base-Base interactions energy: -375.805 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.052 local terms energy: -149.350779 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 28.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -610.740665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.740665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.924423 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.001 local terms energy: -166.417958 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -48.395 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: 253 Temperature: 0.950000 Total energy: -605.626739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.626739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.821459 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.290 local terms energy: -162.513382 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -599.376966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.696568 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.003 local terms energy: -168.535391 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -51.191 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -592.649262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.649262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079415 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -173.899 Base-Backbone interact. energy: -0.608 local terms energy: -163.578637 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -600.676008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.676008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880222 (E_RNA) where: Base-Base interactions energy: -440.377 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.002 local terms energy: -160.501411 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.579 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -573.585320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.777636 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.003 local terms energy: -144.152716 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -557.881178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.881178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405404 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.001 local terms energy: -148.709995 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -562.087631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234634 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.214 local terms energy: -136.357240 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.760 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: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -555.462188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.069730 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -159.251 Base-Backbone interact. energy: 0.047 local terms energy: -137.473615 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -488.928159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.928159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.328016 (E_RNA) where: Base-Base interactions energy: -382.012 where: short stacking energy: -150.319 Base-Backbone interact. energy: 0.051 local terms energy: -134.836925 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 27.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -611.277575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.277575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.371565 (E_RNA) where: Base-Base interactions energy: -445.009 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.000 local terms energy: -166.361636 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.417 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: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -598.821514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169483 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -175.086 Base-Backbone interact. energy: -0.002 local terms energy: -153.876405 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -603.379618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.379618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433856 (E_RNA) where: Base-Base interactions energy: -446.218 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.001 local terms energy: -157.215274 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -583.798553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.798553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941712 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.006 local terms energy: -147.746491 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -591.853235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.853235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388406 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.595 local terms energy: -157.534774 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -49.127 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: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -581.845711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.194747 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.123 local terms energy: -154.917226 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.221 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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -570.498499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.967686 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.002 local terms energy: -152.017595 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -554.295191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.713266 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.123 local terms energy: -142.244322 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -559.903747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.903747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923454 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.005 local terms energy: -152.701618 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -46.846 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -488.078123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.078123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.843473 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.615 local terms energy: -131.208257 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 28.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -601.506480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.506480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.648967 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.041 local terms energy: -157.921803 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -601.447391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804975 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.002 local terms energy: -162.887417 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.341 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -596.480909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573113 (E_RNA) where: Base-Base interactions energy: -446.107 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.001 local terms energy: -150.465211 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.257 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -585.967503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.967503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324780 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.001 local terms energy: -158.167466 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.629 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -584.861923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.861923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164598 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.127 local terms energy: -154.892772 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -586.065586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301187 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.003 local terms energy: -153.986188 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -562.983853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321660 (E_RNA) where: Base-Base interactions energy: -409.357 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.047 local terms energy: -154.205522 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -557.291740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630569 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.004 local terms energy: -147.288992 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -548.203648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.203648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.727278 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.003 local terms energy: -148.089889 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -483.765604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.765604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.217346 (E_RNA) where: Base-Base interactions energy: -374.314 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.290 local terms energy: -134.613101 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 25.452 (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: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -602.168815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.168815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.318689 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.001 local terms energy: -164.959607 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -599.677073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.784297 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -174.670 Base-Backbone interact. energy: -0.044 local terms energy: -151.984545 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.684 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -596.293661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496000 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.295 local terms energy: -157.867084 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.771 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: 256 Temperature: 1.050000 Total energy: -587.427646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.688723 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.125 local terms energy: -155.468319 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -580.386521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.484663 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.004 local terms energy: -154.325410 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -570.860279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.860279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500238 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.001 local terms energy: -152.421967 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -50.659 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -567.388030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.113374 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.029 local terms energy: -153.233462 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -49.685 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: 256 Temperature: 1.250000 Total energy: -562.060586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.060586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309588 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.001 local terms energy: -150.451249 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -560.996202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.996202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798601 (E_RNA) where: Base-Base interactions energy: -423.504 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -138.293417 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.392 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -488.668731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.668731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.373575 (E_RNA) where: Base-Base interactions energy: -384.195 where: short stacking energy: -149.380 Base-Backbone interact. energy: 0.852 local terms energy: -133.549239 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 26.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -605.765813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799926 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.281 local terms energy: -164.741896 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -610.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.453760 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.003 local terms energy: -171.945765 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.432 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -599.418749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.598111 (E_RNA) where: Base-Base interactions energy: -445.179 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.001 local terms energy: -154.418200 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -590.815245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.815245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.039705 (E_RNA) where: Base-Base interactions energy: -445.306 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.001 local terms energy: -146.335743 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -586.182758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265953 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.000 local terms energy: -159.663500 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -48.019 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: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -569.825261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.825261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.972952 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.001 local terms energy: -156.559270 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -565.283439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945951 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.015 local terms energy: -145.112958 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -554.223514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.851999 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.000 local terms energy: -155.258891 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -566.598500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.763437 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.001 local terms energy: -147.875389 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -50.691 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -495.450834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.450834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.356307 (E_RNA) where: Base-Base interactions energy: -382.666 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.006 local terms energy: -138.684211 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 25.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -607.129091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351115 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.157 local terms energy: -163.348991 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.715 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: 258 Temperature: 0.950000 Total energy: -596.582200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920898 (E_RNA) where: Base-Base interactions energy: -441.639 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.045 local terms energy: -155.237239 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -588.647175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.647175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.948281 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.168 local terms energy: -156.453093 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -583.177845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.177845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.262157 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.001 local terms energy: -147.639354 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.204 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: 258 Temperature: 1.100000 Total energy: -583.053382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.053382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.088164 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.001 local terms energy: -148.405780 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -576.695204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187300 (E_RNA) where: Base-Base interactions energy: -419.946 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.000 local terms energy: -157.241202 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.043 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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -568.745227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.034708 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.614 local terms energy: -146.367974 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -561.901859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.901859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.678025 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.093 local terms energy: -158.436766 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -554.696750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.696750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.559732 (E_RNA) where: Base-Base interactions energy: -406.938 where: short stacking energy: -158.714 Base-Backbone interact. energy: -0.588 local terms energy: -148.033407 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.139 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -479.587812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.587812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.979408 (E_RNA) where: Base-Base interactions energy: -373.161 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.063 local terms energy: -129.755575 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 23.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -613.289892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.289892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.396792 (E_RNA) where: Base-Base interactions energy: -439.364 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.001 local terms energy: -174.032273 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -609.962903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.276025 (E_RNA) where: Base-Base interactions energy: -451.150 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.042 local terms energy: -159.084828 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.846 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: 259 Temperature: 1.000000 Total energy: -588.374964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571348 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.588 local terms energy: -153.790014 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -585.996830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161931 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.001 local terms energy: -157.908733 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.269 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: 259 Temperature: 1.100000 Total energy: -573.726516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.726516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.022268 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.003 local terms energy: -155.865471 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -577.783577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.783577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.902408 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.414 local terms energy: -153.016200 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -560.281542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517247 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.004 local terms energy: -150.018397 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -574.885822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308161 (E_RNA) where: Base-Base interactions energy: -419.133 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.008 local terms energy: -156.166888 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -549.639624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.639624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123304 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.213 local terms energy: -140.355586 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -479.031263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.031263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.297153 (E_RNA) where: Base-Base interactions energy: -371.662 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.234 local terms energy: -134.401326 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 27.266 (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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.617455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.617455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925148 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.004 local terms energy: -165.058757 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -606.808276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.808276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938756 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.001 local terms energy: -162.215010 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -593.608634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.608634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.761071 (E_RNA) where: Base-Base interactions energy: -433.264 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.000 local terms energy: -160.496882 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -591.836302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.836302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.220638 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.001 local terms energy: -156.028445 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -580.469103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.469103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.041463 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.004 local terms energy: -157.852164 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -582.461891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620214 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.004 local terms energy: -152.813160 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.758 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -581.388428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.762668 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.001 local terms energy: -155.817579 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -565.892108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.892108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.277791 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.445 local terms energy: -137.128703 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -564.345403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.835090 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.008 local terms energy: -151.488218 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.214 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: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -481.484805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.484805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.263603 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -146.695 Base-Backbone interact. energy: 0.207 local terms energy: -124.842062 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 27.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -607.465974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838963 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.002 local terms energy: -172.357729 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -599.709927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034189 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.000 local terms energy: -165.376977 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -607.919954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.919954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.363512 (E_RNA) where: Base-Base interactions energy: -444.911 where: short stacking energy: -176.552 Base-Backbone interact. energy: -0.049 local terms energy: -163.403329 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.789 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -593.321799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.321799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687947 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.001 local terms energy: -162.234918 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -575.883142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043402 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.071 local terms energy: -145.929481 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -583.646088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.646088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924235 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.042 local terms energy: -155.569307 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -575.378800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.378800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.920785 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.001 local terms energy: -151.322306 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -564.439539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.439539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573859 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.009 local terms energy: -145.898935 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -556.751694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.751694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.071237 (E_RNA) where: Base-Base interactions energy: -413.617 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.086 local terms energy: -143.368182 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -481.962024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.962024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.696159 (E_RNA) where: Base-Base interactions energy: -362.080 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.100 local terms energy: -147.515863 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 27.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -608.222689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.561927 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.001 local terms energy: -164.547254 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -602.622314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.745947 (E_RNA) where: Base-Base interactions energy: -441.009 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.131 local terms energy: -161.606151 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -600.118387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.118387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284723 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.000 local terms energy: -162.926898 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -588.297679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.297679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822755 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.240 local terms energy: -159.594435 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -47.893 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -587.743720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.904492 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.001 local terms energy: -165.953821 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.446569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.685099 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.022 local terms energy: -149.058326 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -570.153617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.153617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.210456 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.165 local terms energy: -144.498743 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -47.520 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -578.587885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.587885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718150 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.002 local terms energy: -158.907559 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.867 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -566.760702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.760702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.844905 (E_RNA) where: Base-Base interactions energy: -410.564 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.002 local terms energy: -156.279238 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -46.925 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -478.295725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.295725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.872855 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.005 local terms energy: -139.506159 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 27.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -605.033687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.033687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.156668 (E_RNA) where: Base-Base interactions energy: -446.839 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.000 local terms energy: -158.317455 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -48.701 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -601.664638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720553 (E_RNA) where: Base-Base interactions energy: -451.397 where: short stacking energy: -173.212 Base-Backbone interact. energy: -0.001 local terms energy: -150.321968 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -597.011312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.011312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607565 (E_RNA) where: Base-Base interactions energy: -438.775 where: short stacking energy: -176.667 Base-Backbone interact. energy: -0.001 local terms energy: -158.831668 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -587.149657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.149657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.431393 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.003 local terms energy: -153.049292 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -579.965181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487923 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.156 local terms energy: -160.315789 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -570.655912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.655912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.836534 (E_RNA) where: Base-Base interactions energy: -413.737 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.006 local terms energy: -157.092993 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -552.940075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.940075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475254 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.461 local terms energy: -135.170018 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.916 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: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -567.925406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.925406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.505849 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.192 local terms energy: -145.921208 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -562.987901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.987901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.375728 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -162.446 Base-Backbone interact. energy: 0.163 local terms energy: -151.513557 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -489.829124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.829124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.219957 (E_RNA) where: Base-Base interactions energy: -384.608 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.000 local terms energy: -136.611884 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 31.391 (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: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -618.933593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.933593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.381217 (E_RNA) where: Base-Base interactions energy: -448.738 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.587 local terms energy: -170.083975 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.448 (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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -594.071185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.294191 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.575 local terms energy: -160.248387 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -601.028764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.028764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.174551 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.576 local terms energy: -160.331601 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.264 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -591.354548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.354548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627775 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.002 local terms energy: -158.705857 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -574.051793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349275 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.126 local terms energy: -152.692702 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.339 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -574.214287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.214287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325703 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.000 local terms energy: -154.009805 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -563.502701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.502701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564737 (E_RNA) where: Base-Base interactions energy: -422.346 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.021 local terms energy: -141.197130 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.338 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: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -560.290359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.290359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025042 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.632 local terms energy: -143.655939 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -553.069666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.069666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336711 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.001 local terms energy: -144.089339 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -496.731112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.731112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.138704 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.576 local terms energy: -141.436059 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 28.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -613.757979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.757979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.908819 (E_RNA) where: Base-Base interactions energy: -450.615 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.001 local terms energy: -163.293045 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -50.940 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: 265 Temperature: 0.950000 Total energy: -594.978852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.978852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182328 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.001 local terms energy: -158.249129 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.367 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.842957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.842957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.305428 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.519 local terms energy: -160.053778 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -577.813969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.813969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.113780 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.073 local terms energy: -148.585136 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -580.469892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.469892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.948861 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.002 local terms energy: -158.756459 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -562.085988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.626103 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.239 local terms energy: -144.802021 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -568.847237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186072 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -148.549055 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -573.413211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052413 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.004 local terms energy: -150.389202 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -559.020833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.020833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538215 (E_RNA) where: Base-Base interactions energy: -424.982 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.003 local terms energy: -134.552822 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -51.189 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -471.844329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.844329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.006743 (E_RNA) where: Base-Base interactions energy: -369.266 where: short stacking energy: -139.130 Base-Backbone interact. energy: -0.032 local terms energy: -131.709010 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 29.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -606.013926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.013926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283993 (E_RNA) where: Base-Base interactions energy: -449.756 where: short stacking energy: -177.253 Base-Backbone interact. energy: -0.042 local terms energy: -157.577790 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -602.600014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826765 (E_RNA) where: Base-Base interactions energy: -444.262 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.001 local terms energy: -158.564310 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -586.873119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.873119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.234089 (E_RNA) where: Base-Base interactions energy: -431.720 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.246 local terms energy: -155.268726 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -601.150993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.235881 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.001 local terms energy: -161.540623 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -46.941 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -575.904397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.904397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.376656 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.011 local terms energy: -149.731892 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -567.460368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.743731 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.004 local terms energy: -150.763762 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -576.069149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608403 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.004 local terms energy: -146.092076 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -559.827662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.999044 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.427 local terms energy: -146.694473 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -47.991 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -486.524201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.524201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.220238 (E_RNA) where: Base-Base interactions energy: -372.788 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.025 local terms energy: -136.407209 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 22.696 (S_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: -566.685930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.685930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953251 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.006 local terms energy: -147.682073 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -50.348 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: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -605.353936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.353936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.540456 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.006 local terms energy: -158.444150 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.775 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: 267 Temperature: 0.950000 Total energy: -605.932023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.124813 (E_RNA) where: Base-Base interactions energy: -444.623 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.001 local terms energy: -161.500242 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -590.121509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.121509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.694432 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.012 local terms energy: -164.006735 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -595.001289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520714 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.006 local terms energy: -159.494090 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -578.632960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.632960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.854145 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.123 local terms energy: -147.285385 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -572.651480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927299 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -167.875 Base-Backbone interact. energy: 0.176 local terms energy: -147.363006 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -50.284 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -568.558327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.674837 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.489 local terms energy: -144.085459 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -539.284709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.284709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.868211 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.246 local terms energy: -129.788881 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -483.835657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.835657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.713807 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -152.205 Base-Backbone interact. energy: 0.591 local terms energy: -128.176144 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 27.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -538.679034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.679034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155938 (E_RNA) where: Base-Base interactions energy: -405.872 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.125 local terms energy: -133.158954 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -608.783557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.783557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.927691 (E_RNA) where: Base-Base interactions energy: -451.635 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.001 local terms energy: -157.291210 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -594.208963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.345572 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.006 local terms energy: -160.981725 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -598.978179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.182081 (E_RNA) where: Base-Base interactions energy: -437.048 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.001 local terms energy: -162.132898 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -600.495666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.495666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627506 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.001 local terms energy: -168.889825 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -583.876302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.876302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132311 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.002 local terms energy: -151.082967 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -580.516560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565846 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.001 local terms energy: -156.360086 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -568.614602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.857655 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.012 local terms energy: -144.410799 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.698 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: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -542.401924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.401924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.038595 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.003 local terms energy: -143.607551 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -567.456291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.995464 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.002 local terms energy: -149.772316 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -50.737 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -498.048209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.048209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.062641 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.047 local terms energy: -134.909714 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 27.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -609.761080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.761080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.083098 (E_RNA) where: Base-Base interactions energy: -449.914 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.002 local terms energy: -160.167945 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -604.817757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873274 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.575 local terms energy: -167.882082 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.811 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -594.860847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.860847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023701 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.446601 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.401 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -593.439824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714300 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -169.479 Base-Backbone interact. energy: 0.514 local terms energy: -155.738823 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -581.511432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.511432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.786803 (E_RNA) where: Base-Base interactions energy: -434.522 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.001 local terms energy: -147.318676 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -574.888900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.888900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.175658 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.002 local terms energy: -151.996537 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.828 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -563.143932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.143932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555224 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.006 local terms energy: -147.967425 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -564.232959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.232959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.480885 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.002 local terms energy: -140.206289 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -540.488173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.488173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.814708 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.031 local terms energy: -135.059272 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -48.558 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -480.561381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.561381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.166878 (E_RNA) where: Base-Base interactions energy: -370.917 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.002 local terms energy: -138.820188 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 28.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.679525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.679525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.855782 (E_RNA) where: Base-Base interactions energy: -446.923 where: short stacking energy: -176.013 Base-Backbone interact. energy: -0.002 local terms energy: -163.930975 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.536 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: 270 Temperature: 0.950000 Total energy: -608.357528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.357528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.540817 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.001 local terms energy: -162.641018 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -594.864984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.864984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062572 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.034 local terms energy: -159.905584 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -589.568731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.568731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653896 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.003 local terms energy: -159.130651 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.536 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: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -579.912058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.912058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276336 (E_RNA) where: Base-Base interactions energy: -423.289 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.000 local terms energy: -158.358280 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -570.106362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.106362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.654306 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.001 local terms energy: -157.196501 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -580.833140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.313676 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.044 local terms energy: -146.748084 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -556.333776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.333776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540534 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.002 local terms energy: -140.225205 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -531.333514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.333514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.818314 (E_RNA) where: Base-Base interactions energy: -402.379 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.023 local terms energy: -129.416627 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -47.995 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -477.841471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.841471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.325627 (E_RNA) where: Base-Base interactions energy: -365.038 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.045 local terms energy: -142.242740 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 29.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -617.328971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.328971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.509089 (E_RNA) where: Base-Base interactions energy: -450.229 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.000 local terms energy: -167.279959 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -53.104 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -597.268227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.268227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791243 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.005 local terms energy: -163.205610 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.523 (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: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -599.120000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.120000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304466 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.003 local terms energy: -163.287711 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.961374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.961374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153940 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.239 local terms energy: -158.215967 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -594.464573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546132 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.001 local terms energy: -161.580305 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -577.676617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.967315 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.001 local terms energy: -154.741489 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -567.878715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.878715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989303 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.005 local terms energy: -144.779152 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -546.816101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.082167 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -154.550 Base-Backbone interact. energy: 1.121 local terms energy: -136.452267 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -559.578315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.578315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910477 (E_RNA) where: Base-Base interactions energy: -406.981 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.002 local terms energy: -152.927200 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -480.468110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.468110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.084914 (E_RNA) where: Base-Base interactions energy: -372.062 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.003 local terms energy: -134.020291 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 25.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -611.003906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.003906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.412303 (E_RNA) where: Base-Base interactions energy: -442.120 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.005 local terms energy: -169.493749 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -608.581586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.938572 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -177.306 Base-Backbone interact. energy: -0.041 local terms energy: -164.144979 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -599.094978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.355840 (E_RNA) where: Base-Base interactions energy: -440.335 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.125 local terms energy: -159.315775 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -583.892274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.892274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504681 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.001 local terms energy: -152.130097 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.275 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -578.087042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903252 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.001 local terms energy: -159.252043 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -577.127565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.127565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730561 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.371 local terms energy: -150.311011 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -47.461 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: 272 Temperature: 1.200000 Total energy: -566.021887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.021887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.240014 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.081 local terms energy: -144.651956 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -552.750212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.750212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339877 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.011 local terms energy: -141.716486 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -549.151395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.151395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444088 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.001 local terms energy: -143.308277 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -46.320 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: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -471.363289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.363289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195638 (E_RNA) where: Base-Base interactions energy: -363.282 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.021 local terms energy: -135.499907 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 26.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -608.398164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.398164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.609515 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.001 local terms energy: -165.608556 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -601.791628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.125660 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.002 local terms energy: -164.067174 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -602.024554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.024554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222677 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.008 local terms energy: -159.474684 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -590.440169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.708225 (E_RNA) where: Base-Base interactions energy: -440.550 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.001 local terms energy: -150.578319 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -580.261003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.261003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485659 (E_RNA) where: Base-Base interactions energy: -426.101 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.001 local terms energy: -154.383527 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -561.558613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.871642 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.005 local terms energy: -143.189058 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -571.926112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.926112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084152 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.002 local terms energy: -151.209137 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -555.331873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.331873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.595940 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.002 local terms energy: -146.572477 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -550.840044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285963 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.014 local terms energy: -127.654182 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -473.412335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.412335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.085340 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -139.693 Base-Backbone interact. energy: -0.281 local terms energy: -134.806242 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 27.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -616.657458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.657458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.855409 (E_RNA) where: Base-Base interactions energy: -448.586 where: short stacking energy: -176.235 Base-Backbone interact. energy: -0.001 local terms energy: -168.268783 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -49.863 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -599.166613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245326 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.008 local terms energy: -166.469394 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -52.345 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -589.562233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.562233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880745 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.129281 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.985 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -591.631794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.631794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.875616 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.016 local terms energy: -160.206784 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -583.729967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817867 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.002 local terms energy: -149.775300 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -47.935 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -576.096904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.604263 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.004 local terms energy: -154.995799 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.686 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -574.653810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.927912 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.004 local terms energy: -155.816924 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -558.139881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.922320 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.138 local terms energy: -156.617683 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -563.766999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.095798 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.885 local terms energy: -149.330634 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -50.560 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -490.244634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.244634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.380487 (E_RNA) where: Base-Base interactions energy: -379.857 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.001 local terms energy: -138.521892 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 28.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -606.883868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.883868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.178354 (E_RNA) where: Base-Base interactions energy: -440.310 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.001 local terms energy: -166.866670 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -593.700540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.769406 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.217 local terms energy: -163.990615 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.213 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -592.261243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.261243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452460 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.288 local terms energy: -157.273217 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -590.874291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.874291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593502 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.191 local terms energy: -162.695240 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -47.949 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: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -577.231653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530224 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -162.270 Base-Backbone interact. energy: 0.146 local terms energy: -155.533921 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -586.942927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.942927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214710 (E_RNA) where: Base-Base interactions energy: -427.062 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.002 local terms energy: -160.150342 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -571.429480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.815415 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.003 local terms energy: -146.051393 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -562.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.497670 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.002 local terms energy: -151.722594 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -547.637486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.637486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387524 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.001 local terms energy: -142.381556 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -479.372990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.372990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.518689 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.387 local terms energy: -125.462926 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 27.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -610.283992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.283992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.458456 (E_RNA) where: Base-Base interactions energy: -446.997 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.042 local terms energy: -163.419765 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -601.108056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.108056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357772 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.001 local terms energy: -170.014230 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -600.454473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.552206 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.043 local terms energy: -164.075257 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.147 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: 276 Temperature: 1.050000 Total energy: -587.062206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227216 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.013 local terms energy: -159.853869 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -582.627851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.627851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.759172 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.001 local terms energy: -154.431243 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -569.823770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.923166 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.001 local terms energy: -150.602530 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -572.798113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.034886 (E_RNA) where: Base-Base interactions energy: -417.309 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.283 local terms energy: -155.443455 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -567.691612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368497 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -156.058 Base-Backbone interact. energy: -1.205 local terms energy: -157.937777 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -557.578960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.156271 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.004 local terms energy: -145.297923 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -488.034445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.034445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.049037 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.003 local terms energy: -138.104398 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 28.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -610.349582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.349582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.485656 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.000 local terms energy: -162.927396 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -602.124319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.124319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.307919 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.002 local terms energy: -163.327813 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.376 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -592.000014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242386 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.164 local terms energy: -154.586584 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -586.095966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.318928 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -166.060 Base-Backbone interact. energy: 0.235 local terms energy: -157.706962 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -50.737 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -584.241036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.241036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.400454 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.002 local terms energy: -146.743901 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -568.652771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.652771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781290 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.002 local terms energy: -142.574919 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.593 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: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -570.311038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.311038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.820618 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.001 local terms energy: -140.765393 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -574.114943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.344626 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.043 local terms energy: -153.371766 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.611 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: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -563.752869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404566 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.011 local terms energy: -145.549304 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -477.351452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.351452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.723979 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.063 local terms energy: -140.993532 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 27.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -605.999962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.999962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.259874 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.164 local terms energy: -165.854698 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -601.393263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.618302 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.001 local terms energy: -163.787835 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -600.152615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369127 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.001 local terms energy: -162.742116 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -584.979889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037420 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.123 local terms energy: -148.761304 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -587.638326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.638326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937328 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.044 local terms energy: -158.499612 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -582.183988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.183988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579398 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.010 local terms energy: -156.530709 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -559.476901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.476901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.819815 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.002 local terms energy: -146.561493 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -559.339717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.339717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.101470 (E_RNA) where: Base-Base interactions energy: -411.181 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.002 local terms energy: -148.919172 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -48.170 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -554.911312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.911312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.228536 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.059 local terms energy: -136.908765 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -47.805 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -497.435955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.435955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.667576 (E_RNA) where: Base-Base interactions energy: -393.124 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.016 local terms energy: -132.527917 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 28.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.678931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.678931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884650 (E_RNA) where: Base-Base interactions energy: -447.884 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.163 local terms energy: -161.717707 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -608.845104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.845104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.986921 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.156 local terms energy: -166.100035 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -47.754 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -598.619581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.619581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131097 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.000 local terms energy: -166.332417 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -594.745880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.745880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012690 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.581 local terms energy: -158.786130 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -579.684262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.684262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.256076 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.001 local terms energy: -161.979258 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -565.933310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.519703 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.595 local terms energy: -151.028617 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -572.977190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483827 (E_RNA) where: Base-Base interactions energy: -425.907 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.578 local terms energy: -146.998252 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -564.129186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454846 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.004 local terms energy: -144.948240 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -548.451584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.451584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.099497 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.000 local terms energy: -140.406880 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -483.950876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.950876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.927754 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.005 local terms energy: -133.060580 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 25.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -604.954063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.954063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098021 (E_RNA) where: Base-Base interactions energy: -440.322 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.001 local terms energy: -164.775373 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.528 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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -597.215255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.215255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232540 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -165.379 Base-Backbone interact. energy: 0.706 local terms energy: -163.669543 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -596.604101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.604101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.744653 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.003 local terms energy: -158.127661 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -46.583 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: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -587.226726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.558133 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.010 local terms energy: -155.826042 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -587.115536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461175 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.156 local terms energy: -155.702288 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -574.933893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105512 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.006 local terms energy: -149.556239 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -577.625800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107070 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.000 local terms energy: -153.894180 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -560.711231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.711231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426040 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.239 local terms energy: -142.242765 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -553.957564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.414672 (E_RNA) where: Base-Base interactions energy: -415.437 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.004 local terms energy: -138.973634 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -486.418283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.418283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459075 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.008 local terms energy: -126.022007 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 28.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -602.132819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.132819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.524291 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.001 local terms energy: -165.782052 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -594.596440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688633 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.011 local terms energy: -160.890739 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -47.768 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -598.530284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.530284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745876 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.000 local terms energy: -158.654348 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.514 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -593.634260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.770707 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.014 local terms energy: -162.728846 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.501 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -586.662569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.141517 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.043 local terms energy: -159.421871 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -579.857681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.857681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021529 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.002 local terms energy: -155.948456 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -573.603247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.603247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835224 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.001 local terms energy: -150.765820 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -556.807545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553137 (E_RNA) where: Base-Base interactions energy: -418.937 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.122 local terms energy: -138.494089 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -48.355 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -544.721888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.721888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.221991 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.180 local terms energy: -141.830206 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -481.890896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.890896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.322786 (E_RNA) where: Base-Base interactions energy: -368.913 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.122 local terms energy: -139.086861 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 25.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -599.090112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.090112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238837 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.133 local terms energy: -167.789231 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.700 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -602.495260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.495260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495260 (E_RNA) where: Base-Base interactions energy: -443.146 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.002 local terms energy: -159.347152 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -591.158257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.158257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.610008 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.052 local terms energy: -163.741496 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -583.985892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.985892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512686 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.000 local terms energy: -150.975548 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.432 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: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -578.783708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987886 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.006 local terms energy: -156.213269 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -571.554362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.554362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765864 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.279 local terms energy: -146.366244 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -570.554863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123569 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.002 local terms energy: -150.477307 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -49.127 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -549.477295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.477295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.763557 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.003 local terms energy: -140.722455 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -551.441647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.441647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.855107 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.003 local terms energy: -140.874034 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -487.525483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.525483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.296013 (E_RNA) where: Base-Base interactions energy: -381.345 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.001 local terms energy: -132.950055 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 26.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -613.686867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.686867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.935234 (E_RNA) where: Base-Base interactions energy: -446.362 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.009 local terms energy: -167.564059 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -601.761929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954347 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.001 local terms energy: -161.630546 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.908 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -588.961045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487257 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.003 local terms energy: -161.879446 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -596.150332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.150332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479314 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -169.302853 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -573.815957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.189621 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.043 local terms energy: -143.304873 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -574.556238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.968508 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.000 local terms energy: -149.461361 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -567.935809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.209366 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.005 local terms energy: -152.133264 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -563.675241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.675241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.293313 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.002 local terms energy: -140.886664 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -560.473556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.473556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956274 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.002 local terms energy: -142.019004 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -48.707 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -489.991107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.991107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.376502 (E_RNA) where: Base-Base interactions energy: -379.608 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.019 local terms energy: -139.750286 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 29.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -602.899177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.278186 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.008 local terms energy: -156.385392 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -603.874565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944566 (E_RNA) where: Base-Base interactions energy: -442.973 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.002 local terms energy: -161.507787 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -596.958813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.008301 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.003 local terms energy: -163.577724 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -579.065381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.065381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232042 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.006 local terms energy: -155.159193 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -577.201913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.201913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341318 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.009 local terms energy: -152.880863 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -574.326635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.326635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726329 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.157 local terms energy: -146.896948 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -565.773801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.773801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.949991 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.001 local terms energy: -143.331968 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -47.984 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: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -564.732169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895435 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.290 local terms energy: -149.282458 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -501.866795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.866795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.386745 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.003 local terms energy: -138.814799 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 26.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -541.555477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.555477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916779 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.001 local terms energy: -136.112958 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -46.428 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: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -608.073273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.226013 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.003 local terms energy: -170.005696 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.248 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.399631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.399631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.547895 (E_RNA) where: Base-Base interactions energy: -446.671 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.015 local terms energy: -155.597044 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -599.432658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.432658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500667 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.007 local terms energy: -156.309951 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -586.337444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.337444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590487 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.764 local terms energy: -154.896577 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -584.288217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.393161 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -161.408 Base-Backbone interact. energy: 2.061 local terms energy: -157.932617 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -570.387722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.509787 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.183 local terms energy: -148.314521 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -573.894137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.173301 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.000 local terms energy: -157.530390 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -566.470039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049071 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.003 local terms energy: -143.387887 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -491.034733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.034733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.507797 (E_RNA) where: Base-Base interactions energy: -389.571 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.238 local terms energy: -130.699142 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 29.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -540.738570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.738570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.206859 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.123 local terms energy: -134.798203 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -610.792398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.792398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.973108 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.002 local terms energy: -173.348002 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -52.191 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.215015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.215015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.585745 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -173.709 Base-Backbone interact. energy: -0.165 local terms energy: -164.877629 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -593.285276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.285276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596296 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.002 local terms energy: -164.309877 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -582.535997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767348 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.002 local terms energy: -148.664117 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -577.600381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.600381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979681 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.159 local terms energy: -142.683000 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -572.905586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.192637 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.575 local terms energy: -159.125825 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.572 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -570.247050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.247050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.668262 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -162.853 Base-Backbone interact. energy: 1.134 local terms energy: -151.334208 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -573.142602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412458 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.002 local terms energy: -140.125764 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -535.153764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.153764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.621973 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.007 local terms energy: -137.704350 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -480.345919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.345919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.403667 (E_RNA) where: Base-Base interactions energy: -367.700 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.631 local terms energy: -139.073395 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 27.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -614.397344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.397344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.630693 (E_RNA) where: Base-Base interactions energy: -448.692 where: short stacking energy: -176.135 Base-Backbone interact. energy: -0.013 local terms energy: -165.925905 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.411 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: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -595.577505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.577505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.421282 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.295 local terms energy: -166.081682 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.096 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: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -592.975353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.062910 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.001 local terms energy: -156.065661 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -584.597213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.825755 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.001 local terms energy: -157.642305 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -581.576291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.576291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.042277 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.007 local terms energy: -154.289673 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -571.238949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.238949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569730 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.005 local terms energy: -147.826025 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -568.456842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.456842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611956 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.008 local terms energy: -137.850353 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -567.599273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.813054 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.006 local terms energy: -146.979322 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -552.395568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.625226 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.043 local terms energy: -137.223762 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -488.683404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.683404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.382665 (E_RNA) where: Base-Base interactions energy: -379.920 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.014 local terms energy: -133.448635 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 24.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -599.609962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.609962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.995438 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.006 local terms energy: -159.210778 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.547794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.985554 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.002 local terms energy: -162.573425 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -600.041641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278283 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.001 local terms energy: -164.437865 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -598.296148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.296148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.505067 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.008 local terms energy: -158.072259 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.422 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -578.350248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692900 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.036 local terms energy: -159.350642 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -576.418699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865343 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.029 local terms energy: -150.117578 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -576.797042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.797042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096769 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.003 local terms energy: -145.942427 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -561.626476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.626476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996489 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.644 local terms energy: -150.798900 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -498.742285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.742285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.521387 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.001 local terms energy: -140.834864 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 25.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -548.523687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.523687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.148114 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.002 local terms energy: -143.160254 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.935 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -609.155749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.155749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.462206 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.002 local terms energy: -170.319819 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -607.404198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.509349 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.000 local terms energy: -170.127186 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -50.646 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: 289 Temperature: 1.000000 Total energy: -593.443888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.443888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876777 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.017 local terms energy: -163.577800 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -593.437552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.747906 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.009 local terms energy: -159.341949 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -574.670757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.670757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834750 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.003 local terms energy: -143.652452 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.410 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -584.266006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.599118 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.002 local terms energy: -151.957860 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -574.764183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655675 (E_RNA) where: Base-Base interactions energy: -419.314 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.008 local terms energy: -156.333740 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -564.761826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.761826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.951257 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.031 local terms energy: -144.589049 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -48.194 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -475.806075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.806075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.796547 (E_RNA) where: Base-Base interactions energy: -369.446 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.886 local terms energy: -132.464546 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 26.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -539.567998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.567998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.903690 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.002 local terms energy: -128.009775 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.520485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.963933 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.006 local terms energy: -166.766157 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -602.345658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.345658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493914 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.001 local terms energy: -164.348637 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.087 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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -594.080016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.080016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239408 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.002 local terms energy: -156.959021 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -591.051904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.157837 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.002 local terms energy: -150.722955 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -49.119 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -587.767989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.861882 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.001 local terms energy: -151.886677 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -578.903015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369268 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.194 local terms energy: -153.035630 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -573.726952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.726952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.881356 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.002 local terms energy: -151.558632 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -49.172 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -558.215374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.215374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.574853 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.001 local terms energy: -153.380333 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -543.939692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.939692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.315100 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.166 local terms energy: -139.913815 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -478.655256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.213468 (E_RNA) where: Base-Base interactions energy: -381.823 where: short stacking energy: -153.001 Base-Backbone interact. energy: -0.018 local terms energy: -123.372737 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 26.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -615.892487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.892487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.010832 (E_RNA) where: Base-Base interactions energy: -447.021 where: short stacking energy: -175.944 Base-Backbone interact. energy: -0.001 local terms energy: -168.988444 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -50.680 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -598.929087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.929087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135130 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.036 local terms energy: -168.700306 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.187 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -592.503209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.769229 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.239 local terms energy: -155.387635 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -595.015726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261226 (E_RNA) where: Base-Base interactions energy: -437.326 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.005 local terms energy: -158.689320 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -574.459794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.459794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.788955 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.057 local terms energy: -152.573249 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -577.775684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.775684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893028 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.001 local terms energy: -155.764612 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -48.782 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -565.628979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.060834 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.004 local terms energy: -145.261721 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -567.751809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.751809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264986 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -159.245 Base-Backbone interact. energy: 0.038 local terms energy: -158.439162 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.921 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -544.813826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.813826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407424 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.217 local terms energy: -135.370293 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -483.728931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.728931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.853914 (E_RNA) where: Base-Base interactions energy: -372.859 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.003 local terms energy: -140.446254 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 28.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -611.314732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.314732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.496468 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -173.839 Base-Backbone interact. energy: 0.722 local terms energy: -165.316168 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -53.203 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -613.398601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.398601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.411305 (E_RNA) where: Base-Base interactions energy: -451.803 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.002 local terms energy: -161.653968 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -595.048988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.048988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360018 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.001 local terms energy: -154.918904 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -50.496 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -584.835657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.228990 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.363 local terms energy: -159.450803 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -589.545534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.715976 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.003 local terms energy: -161.642174 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -580.428123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.428123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641239 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.042 local terms energy: -153.573436 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -559.923117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.923117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.973898 (E_RNA) where: Base-Base interactions energy: -419.208 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.003 local terms energy: -140.763178 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -567.922981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.922981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.162131 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -155.027884 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.624 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -536.624040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.624040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.459310 (E_RNA) where: Base-Base interactions energy: -405.673 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.633 local terms energy: -131.153305 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -44.595 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -486.827866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.827866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.061048 (E_RNA) where: Base-Base interactions energy: -373.945 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.002 local terms energy: -140.114249 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 27.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -613.296002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.296002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.498284 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.156 local terms energy: -168.872382 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -598.274109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.274109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.382827 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.075 local terms energy: -165.799542 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -600.552382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.552382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.890575 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.000 local terms energy: -164.855359 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -594.714967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.714967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870049 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.002 local terms energy: -159.487495 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -586.210087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.210087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499417 (E_RNA) where: Base-Base interactions energy: -430.825 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.001 local terms energy: -155.673968 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -560.390827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.989848 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.006 local terms energy: -146.928921 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -45.554 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: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -571.654166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.654166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746491 (E_RNA) where: Base-Base interactions energy: -426.505 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.046 local terms energy: -145.370404 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -565.575101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647566 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.004 local terms energy: -151.916684 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -552.713945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.713945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.300815 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.013 local terms energy: -138.771869 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -494.909863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.909863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.523506 (E_RNA) where: Base-Base interactions energy: -376.714 where: short stacking energy: -153.717 Base-Backbone interact. energy: -0.075 local terms energy: -144.734216 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 26.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -607.264474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.384274 (E_RNA) where: Base-Base interactions energy: -446.081 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.302695 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.764 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -610.091520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.091520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.163645 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.004 local terms energy: -169.241531 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -604.487840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.827472 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.011 local terms energy: -170.865343 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -594.486188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.486188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794105 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.000 local terms energy: -161.176553 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -583.326904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721733 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.010 local terms energy: -152.030563 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.254 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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -572.983838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.983838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282693 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.243 local terms energy: -152.721246 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -46.541 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -578.668688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781771 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.003 local terms energy: -157.530183 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -555.959103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.425021 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.006 local terms energy: -140.994484 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -554.861125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.861125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.224953 (E_RNA) where: Base-Base interactions energy: -399.887 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.012 local terms energy: -155.325368 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -493.981492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.981492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.046391 (E_RNA) where: Base-Base interactions energy: -377.768 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.037 local terms energy: -141.241617 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 25.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -605.536746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831170 (E_RNA) where: Base-Base interactions energy: -439.650 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.006 local terms energy: -166.176053 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -605.175021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.175021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360841 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.008 local terms energy: -166.243442 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -51.985 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -591.507109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.507109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.832695 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.156 local terms energy: -163.566049 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -589.767141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.920189 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.002 local terms energy: -160.002374 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.669 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -599.919249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.017494 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.000 local terms energy: -163.235645 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -579.924133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448291 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.361 local terms energy: -158.018932 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -570.543287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735233 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.041 local terms energy: -146.541884 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -567.157835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.157835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460485 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.001 local terms energy: -142.710332 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -561.659963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853323 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.042 local terms energy: -142.909881 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -486.969639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.969639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.909209 (E_RNA) where: Base-Base interactions energy: -394.859 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.007 local terms energy: -120.043029 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 27.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -600.343010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.343010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620492 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.001 local terms energy: -157.834432 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.277 (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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -609.176439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.176439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.219094 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.000 local terms energy: -167.146609 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -597.018380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.018380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471621 (E_RNA) where: Base-Base interactions energy: -444.825 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.006 local terms energy: -152.640578 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -591.196104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507243 (E_RNA) where: Base-Base interactions energy: -439.615 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.122 local terms energy: -153.333382 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -581.351254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.351254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.814605 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.004 local terms energy: -154.826363 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -581.455630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582668 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.211 local terms energy: -147.615665 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -563.208276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.208276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.350149 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.001 local terms energy: -146.684761 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -560.155348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.155348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.779466 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.017 local terms energy: -150.114404 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.126 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: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -550.863735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472327 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.127 local terms energy: -149.412325 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -483.694172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.694172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.128075 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.000 local terms energy: -130.004652 where: bonds (distance) C4'-P energy: -6.658 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 24.434 (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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -600.467532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.705759 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.027 local terms energy: -159.961780 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.267 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: 297 Temperature: 0.950000 Total energy: -606.117197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.117197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198418 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.160 local terms energy: -163.773600 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -595.002387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458071 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.003 local terms energy: -154.066628 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.093614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.093614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335739 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.005 local terms energy: -164.187454 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -584.076843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.429160 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.398 local terms energy: -152.786263 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -570.540105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.158052 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.048 local terms energy: -152.899781 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -578.259406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896588 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.000 local terms energy: -155.454989 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -569.917375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388166 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.001 local terms energy: -150.680992 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -546.138942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.138942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.539881 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.049 local terms energy: -136.424957 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -483.494497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.494497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.582971 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.273 local terms energy: -131.513755 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 30.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -597.827959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.827959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.913275 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.281 local terms energy: -157.249538 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -590.343848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.343848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685956 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.170 local terms energy: -160.831869 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -601.395069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565511 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.001 local terms energy: -157.674971 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -593.984388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171188 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.018 local terms energy: -159.733613 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -580.586165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724077 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.000 local terms energy: -157.156386 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -51.295 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -576.278174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.278174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629336 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.003 local terms energy: -148.441086 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -572.052124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451246 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.211 local terms energy: -152.084675 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -568.827085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.827085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.298357 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.007 local terms energy: -145.636765 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -489.373941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.373941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.011449 (E_RNA) where: Base-Base interactions energy: -376.370 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.218 local terms energy: -139.423292 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 26.638 (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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -542.565103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.967465 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.007 local terms energy: -129.547993 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -599.295619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.295619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438246 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.005 local terms energy: -161.938884 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -51.035 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -606.656767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.656767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.695218 (E_RNA) where: Base-Base interactions energy: -443.821 where: short stacking energy: -176.738 Base-Backbone interact. energy: -0.005 local terms energy: -162.869171 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.415659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542241 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.002 local terms energy: -153.620694 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -588.981264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.328792 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.001 local terms energy: -158.430282 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -575.257434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.634573 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.001 local terms energy: -151.170382 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -582.784830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.784830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084972 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.002 local terms energy: -153.162690 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.300 (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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -563.401045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.401045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.873570 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.001 local terms energy: -153.552108 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -492.381038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.381038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.192293 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.086 local terms energy: -143.948338 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 26.811 (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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -576.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226578 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.213 local terms energy: -145.508582 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.560 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: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -554.835011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.478696 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.018 local terms energy: -136.077813 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -45.168 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.094500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.094500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478185 (E_RNA) where: Base-Base interactions energy: -439.967 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.000 local terms energy: -169.510922 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -48.770 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -593.047240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.047240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.302167 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.000 local terms energy: -163.931033 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -598.335154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.335154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554128 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.001 local terms energy: -166.209741 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -579.859971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012766 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.001 local terms energy: -150.520834 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -569.346012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667623 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.002 local terms energy: -144.486675 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -577.901837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.901837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.135224 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.240 local terms energy: -145.310433 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -562.790733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.790733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.054187 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.003 local terms energy: -143.894019 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -514.558501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.558501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.554303 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.002 local terms energy: -147.995405 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 27.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -569.067335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.067335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411650 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.000 local terms energy: -147.910148 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -519.750782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.750782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.034761 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.013 local terms energy: -120.466670 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -43.722 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -604.048641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.048641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070593 (E_RNA) where: Base-Base interactions energy: -441.819 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.577 local terms energy: -161.674051 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.018 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -605.651094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.651094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898035 (E_RNA) where: Base-Base interactions energy: -439.510 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.000 local terms energy: -166.545028 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -596.922793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.184159 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.000 local terms energy: -165.587909 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -588.693626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.693626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.213825 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.799 local terms energy: -156.090737 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -576.855450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.855450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275473 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.004 local terms energy: -152.461891 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -47.850 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -574.239033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531877 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.002 local terms energy: -146.564669 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -564.598864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.598864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.915814 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.002 local terms energy: -151.698341 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -560.407519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.407519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.843607 (E_RNA) where: Base-Base interactions energy: -423.847 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.007 local terms energy: -136.990068 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -501.641861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.641861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.614278 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.002 local terms energy: -138.597934 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 26.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -532.288411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.634128 (E_RNA) where: Base-Base interactions energy: -409.424 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.008 local terms energy: -123.201947 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -46.335 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.141306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.141306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.515068 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.083 local terms energy: -166.855511 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -600.064064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.064064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434026 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.042 local terms energy: -152.767883 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -594.949929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.472601 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.007 local terms energy: -157.477585 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -591.399875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.399875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.502040 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.001 local terms energy: -160.153864 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -50.605 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -588.494944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727743 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.001 local terms energy: -152.820884 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -576.010731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136853 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.007 local terms energy: -161.094728 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.126 (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: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -573.341906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826978 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.001 local terms energy: -148.408346 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -568.305721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346763 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.001 local terms energy: -148.909001 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -546.589879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.589879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959158 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.149 local terms energy: -135.729667 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -503.027233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.027233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637816 (E_RNA) where: Base-Base interactions energy: -395.837 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.222 local terms energy: -133.579067 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 26.611 (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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -613.601695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.601695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.704903 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.000 local terms energy: -167.832125 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.743 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -603.586394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.586394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.921130 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.001 local terms energy: -159.887256 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -52.534 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -593.638438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918378 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.003 local terms energy: -156.306704 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -585.846256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.846256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966121 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.042 local terms energy: -159.165366 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -580.309499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.664141 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.216 local terms energy: -157.622967 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -48.994 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -575.804932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.804932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113404 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.295 local terms energy: -151.164593 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -50.060 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -571.000145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270194 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.001 local terms energy: -148.243248 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -559.987027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279601 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.005 local terms energy: -148.659296 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -554.537624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.537624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.929151 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.004 local terms energy: -148.111554 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -45.760 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -492.017341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.017341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.830734 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.001 local terms energy: -137.353328 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 25.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.702352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.702352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.850101 (E_RNA) where: Base-Base interactions energy: -450.615 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.009 local terms energy: -160.226443 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -603.276108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.276108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706669 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.002 local terms energy: -164.497227 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -592.430443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.596872 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.124 local terms energy: -162.899485 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.456 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -590.171150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.171150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581622 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.574 local terms energy: -152.158862 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -591.739570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059416 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.001 local terms energy: -154.518907 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -570.662408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483469 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.001 local terms energy: -153.339757 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -577.753502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378964 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.003 local terms energy: -149.265397 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -562.427013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.427013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889295 (E_RNA) where: Base-Base interactions energy: -418.964 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.002 local terms energy: -143.923649 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -556.744836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.744836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054710 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.290 local terms energy: -137.882193 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -492.350384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.350384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.528794 (E_RNA) where: Base-Base interactions energy: -374.642 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.002 local terms energy: -144.884714 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 27.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -607.361815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.361815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.449154 (E_RNA) where: Base-Base interactions energy: -445.020 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.131 local terms energy: -162.298180 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -591.455478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.455478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806371 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.002 local terms energy: -157.582331 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.725 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -601.968331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274964 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.909 local terms energy: -161.660006 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -51.028 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -589.681116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079222 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.005 local terms energy: -157.559052 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.068 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: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -577.233919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.233919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511379 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.002 local terms energy: -155.864557 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -578.348583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.348583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.546763 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.001 local terms energy: -157.976037 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -572.684294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.307792 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.003 local terms energy: -153.038037 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -553.741508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.741508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.990214 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.003 local terms energy: -141.215792 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -552.575820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669275 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.004 local terms energy: -127.495616 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -492.534639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.534639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.808466 (E_RNA) where: Base-Base interactions energy: -379.904 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.002 local terms energy: -136.902427 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 24.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -603.424098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.677062 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.124 local terms energy: -168.886563 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -598.822512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232255 (E_RNA) where: Base-Base interactions energy: -436.786 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.240 local terms energy: -162.206165 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.584 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: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -595.692306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.957764 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.577 local terms energy: -161.799921 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -587.111807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223682 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.079 local terms energy: -154.036669 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -588.842267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069597 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.290 local terms energy: -159.166703 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -578.101508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259988 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.294 local terms energy: -147.230314 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.852 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -578.137935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.493220 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.007 local terms energy: -157.330065 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -563.739172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.739172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350885 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.001 local terms energy: -150.354244 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.726 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -493.916645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.916645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.056212 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.175 local terms energy: -130.887657 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 22.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -522.247303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.247303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350777 (E_RNA) where: Base-Base interactions energy: -402.697 where: short stacking energy: -146.821 Base-Backbone interact. energy: -0.036 local terms energy: -119.617416 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -45.266 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -600.609432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864443 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.005 local terms energy: -159.801663 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.017 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -599.579412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.815283 (E_RNA) where: Base-Base interactions energy: -447.474 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.001 local terms energy: -153.023210 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -596.861046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144441 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.002 local terms energy: -160.712562 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -585.379463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.379463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834430 (E_RNA) where: Base-Base interactions energy: -423.373 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.002 local terms energy: -162.458855 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -575.120006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310360 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.044 local terms energy: -157.718047 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -586.403862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704857 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.001 local terms energy: -153.398830 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -577.250544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.528798 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.004 local terms energy: -144.296215 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -573.653850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849824 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.002 local terms energy: -146.944721 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -492.577817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.577817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.095584 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.033 local terms energy: -132.756017 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 28.518 (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: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -535.959762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.959762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.423142 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.026 local terms energy: -133.841012 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -48.523 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -607.893828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.893828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.005213 (E_RNA) where: Base-Base interactions energy: -446.128 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.009 local terms energy: -162.021480 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -599.453619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.453619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559219 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.059 local terms energy: -166.298853 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -597.379340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840104 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.001 local terms energy: -156.375972 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -581.934818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.436079 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.008 local terms energy: -156.886696 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -588.670012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826200 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.005 local terms energy: -157.012965 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -583.642680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.642680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948702 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.001 local terms energy: -144.251014 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -569.026983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.026983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415606 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.168 local terms energy: -158.454920 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.389 (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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -575.406762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685575 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.006 local terms energy: -155.289838 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -536.806464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.806464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084889 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.158 local terms energy: -140.022822 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -44.871 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -480.528500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.528500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.565886 (E_RNA) where: Base-Base interactions energy: -367.583 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.058 local terms energy: -145.925054 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 33.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -605.186229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.186229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824107 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.002 local terms energy: -165.707819 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.602442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.602442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.709784 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.026 local terms energy: -166.977989 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -48.622 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: 309 Temperature: 1.000000 Total energy: -601.848240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.848240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.975988 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.001 local terms energy: -171.350721 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -589.404990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.404990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.932356 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.000 local terms energy: -156.716486 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -588.592214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.592214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859223 (E_RNA) where: Base-Base interactions energy: -437.167 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.002 local terms energy: -151.690355 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -575.695733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.695733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165024 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.076 local terms energy: -155.953166 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -51.202 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: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -575.558555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020632 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.006 local terms energy: -163.747168 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.350 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -566.534350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.534350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.079104 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.005 local terms energy: -148.735681 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -546.030360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087244 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.001 local terms energy: -132.352808 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -47.819 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -487.427659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.427659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.186732 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.002 local terms energy: -114.023518 where: bonds (distance) C4'-P energy: -8.693 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 26.759 (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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -604.537843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.783066 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -176.944 Base-Backbone interact. energy: -0.005 local terms energy: -161.690457 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -605.315998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473478 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.002 local terms energy: -166.684093 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -51.157 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: 310 Temperature: 1.000000 Total energy: -595.922400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.922400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309827 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.126 local terms energy: -161.836707 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.461 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -592.026584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.214549 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.001 local terms energy: -153.071504 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -578.673759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.673759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.110350 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.011 local terms energy: -154.949883 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -576.735548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.735548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333905 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.123 local terms energy: -154.150812 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.403 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: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -572.140594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601111 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.001 local terms energy: -155.163758 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -567.531993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.531993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.763694 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.002 local terms energy: -147.801146 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -562.295456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.566843 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.005 local terms energy: -147.581260 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -47.848 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: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -500.799956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.799956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.597261 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.002 local terms energy: -137.063681 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 27.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -605.198720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297575 (E_RNA) where: Base-Base interactions energy: -451.359 where: short stacking energy: -177.505 Base-Backbone interact. energy: -0.003 local terms energy: -153.935403 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.303 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: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -603.746075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.746075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.099075 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.041 local terms energy: -163.374113 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -596.434201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.434201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.041229 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -162.955495 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -582.987726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.987726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.111423 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -155.957499 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -51.258 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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -591.703247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812352 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -167.403827 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.739 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: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -583.632835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.632835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.907411 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.045 local terms energy: -153.439499 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.678 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: 311 Temperature: 1.200000 Total energy: -571.329266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.329266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.448635 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.008 local terms energy: -145.624301 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -565.457845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.457845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730416 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.576 local terms energy: -143.661408 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.321 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -556.776566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.305503 (E_RNA) where: Base-Base interactions energy: -409.906 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.001 local terms energy: -147.398414 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -481.040310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.040310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.602798 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.045 local terms energy: -144.134868 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 29.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -604.710565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993885 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.003 local terms energy: -169.949435 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -609.024445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.024445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.314033 (E_RNA) where: Base-Base interactions energy: -442.597 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.001 local terms energy: -167.232101 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -598.689696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.832281 (E_RNA) where: Base-Base interactions energy: -441.891 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.001 local terms energy: -156.940277 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -589.403147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.539480 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.597 local terms energy: -151.024647 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -592.646971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.737523 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.281 local terms energy: -151.250248 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -583.658814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.658814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200879 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.000 local terms energy: -154.957317 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -557.187745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.864521 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.006 local terms energy: -151.858324 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -47.317 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: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -569.499637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.499637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.615917 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.017 local terms energy: -154.671113 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.502 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -493.467128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.467128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.801325 (E_RNA) where: Base-Base interactions energy: -373.327 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.222 local terms energy: -146.350694 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 26.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -547.188461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.423479 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.006 local terms energy: -133.833375 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -613.342339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.342339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.440453 (E_RNA) where: Base-Base interactions energy: -449.100 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.041 local terms energy: -164.298698 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -613.435670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.435670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.921026 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.005 local terms energy: -172.302069 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -590.594320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.594320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.794286 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.002 local terms energy: -157.516456 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.958496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.958496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198296 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.002 local terms energy: -155.716557 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -596.656457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.128646 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.002 local terms energy: -163.767097 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -583.820334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.820334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.329844 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.000 local terms energy: -153.991334 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -557.061745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.061745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.494105 (E_RNA) where: Base-Base interactions energy: -409.888 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.001 local terms energy: -147.605080 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -558.105155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.105155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.398922 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -153.941 Base-Backbone interact. energy: 0.295 local terms energy: -146.137544 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -504.881767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.919433 (E_RNA) where: Base-Base interactions energy: -388.291 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.001 local terms energy: -141.628057 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 25.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -553.766418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.766418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062151 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.146 local terms energy: -142.523328 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.058411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.058411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.317286 (E_RNA) where: Base-Base interactions energy: -445.130 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.074 local terms energy: -166.113209 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -605.283001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493129 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.000 local terms energy: -164.724441 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.565 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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -604.122247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.122247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.280825 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.001 local terms energy: -166.625675 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -588.161720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.161720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412619 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.177 local terms energy: -151.675929 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -48.318 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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -596.281647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718665 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.005 local terms energy: -160.010932 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -580.864045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.864045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.532737 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.004 local terms energy: -160.723373 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.912 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: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -577.243767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.243767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415357 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -161.881 Base-Backbone interact. energy: 0.884 local terms energy: -153.911243 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -563.320706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.528730 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.000 local terms energy: -152.030246 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -48.594 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -564.519510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.519510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.930975 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -152.792 Base-Backbone interact. energy: 0.076 local terms energy: -147.724386 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -509.500088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.500088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998812 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.000 local terms energy: -139.986212 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 25.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -607.956556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.956556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.234690 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.012 local terms energy: -168.755770 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.953 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -612.713195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.713195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.764588 (E_RNA) where: Base-Base interactions energy: -448.159 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.122 local terms energy: -164.483975 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -592.653041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.653041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.829987 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.001 local terms energy: -159.348375 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -591.930868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412447 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.005 local terms energy: -156.324649 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.491 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.264915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.264915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453340 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -166.593 Base-Backbone interact. energy: 0.211 local terms energy: -145.653392 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -581.080282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.080282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226319 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.496 local terms energy: -149.034775 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -554.309903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.309903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670203 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.294 local terms energy: -144.540838 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -565.906072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.906072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539751 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.002 local terms energy: -148.564078 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -556.434795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.434795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.950338 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.002 local terms energy: -144.744621 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -490.116568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.116568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.775316 (E_RNA) where: Base-Base interactions energy: -376.174 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.008 local terms energy: -140.593393 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 26.659 (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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -599.695787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.695787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885706 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.123 local terms energy: -160.847485 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -47.383 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -607.570508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.570508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.850565 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -169.823814 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.390 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -596.609679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706942 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.010 local terms energy: -157.276204 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -581.193459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202295 (E_RNA) where: Base-Base interactions energy: -439.369 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.003 local terms energy: -143.589512 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -587.366374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745060 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.000 local terms energy: -157.711874 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -582.160399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516263 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.412 local terms energy: -161.934742 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -561.019985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.019985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.196980 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.001 local terms energy: -147.010064 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -560.127885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.127885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.327137 (E_RNA) where: Base-Base interactions energy: -408.539 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.157 local terms energy: -151.859374 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -558.797361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.797361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529376 (E_RNA) where: Base-Base interactions energy: -407.981 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.007 local terms energy: -151.540888 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -494.565659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.565659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.068597 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.067 local terms energy: -144.588226 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 27.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -602.752849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029656 (E_RNA) where: Base-Base interactions energy: -444.195 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.008 local terms energy: -158.827467 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.100144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435312 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.043 local terms energy: -164.588960 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -597.960795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.960795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.539503 (E_RNA) where: Base-Base interactions energy: -435.048 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.000 local terms energy: -163.491548 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.176 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: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -584.305699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.625926 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.000 local terms energy: -155.325280 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -574.819841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.819841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253080 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.008 local terms energy: -151.607272 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -574.258081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.258081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898370 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.001 local terms energy: -153.497765 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.702 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: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -572.620666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.620666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738824 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.004 local terms energy: -151.875955 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.803 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -555.383931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.383931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148187 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.001 local terms energy: -139.133061 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -47.815 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: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -551.808770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.808770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025361 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.004 local terms energy: -134.805688 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -487.105513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.105513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.284332 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.003 local terms energy: -132.385645 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 29.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -602.942869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970589 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.002 local terms energy: -161.832153 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -51.478 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -602.544014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.544014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.594665 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.049 local terms energy: -165.498164 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -599.671904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.671904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782075 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.001 local terms energy: -158.377076 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -590.199111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284944 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.001 local terms energy: -150.213017 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.298 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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -583.560591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.560591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859469 (E_RNA) where: Base-Base interactions energy: -431.586 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.245 local terms energy: -152.028240 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -564.836398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.071403 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.017 local terms energy: -140.201874 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -571.454475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.454475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.723184 (E_RNA) where: Base-Base interactions energy: -425.983 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.000 local terms energy: -145.739302 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -556.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.748388 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.009 local terms energy: -133.434770 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -7.201 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -560.897154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315371 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.042 local terms energy: -155.221669 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.364 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -505.599363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.599363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.049280 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.042 local terms energy: -142.219450 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 27.450 (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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -608.069681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.331514 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.042 local terms energy: -164.554973 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -599.489587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.489587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.517043 (E_RNA) where: Base-Base interactions energy: -444.019 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.004 local terms energy: -155.493377 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.849 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -594.277662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.277662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.368845 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.002 local terms energy: -157.540475 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.997 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: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -601.791198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899008 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -164.093 Base-Backbone interact. energy: 0.759 local terms energy: -171.943655 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -585.600006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.951477 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.000 local terms energy: -159.512533 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -584.771734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.771734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338659 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.609 local terms energy: -153.859819 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -47.898 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -568.562039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908342 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.015 local terms energy: -153.314096 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -551.157224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.157224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304869 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.001 local terms energy: -133.346840 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -47.241 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -557.913922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.913922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301127 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.052 local terms energy: -150.718311 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -46.580 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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -486.638731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.638731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.716852 (E_RNA) where: Base-Base interactions energy: -376.427 where: short stacking energy: -146.698 Base-Backbone interact. energy: -0.024 local terms energy: -137.266588 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 27.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -606.465294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.465294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.729799 (E_RNA) where: Base-Base interactions energy: -443.604 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.000 local terms energy: -163.125500 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -595.892783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139011 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.002 local terms energy: -157.429560 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -585.598053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.598053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.821094 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.145 local terms energy: -155.834440 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -51.263 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: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -581.760462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302450 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -167.426 Base-Backbone interact. energy: 1.097 local terms energy: -155.692741 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -590.385566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765832 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.289 local terms energy: -148.174816 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -47.841 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -586.990362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.990362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.070402 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.002 local terms energy: -154.863899 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -561.366548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.640299 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.005 local terms energy: -149.481468 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -558.116440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.116440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.415535 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.003 local terms energy: -133.211531 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -489.479419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.479419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.011912 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.004 local terms energy: -127.748408 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 29.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -569.584887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.090237 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.003 local terms energy: -149.030376 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -613.068343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.068343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.304583 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.017 local terms energy: -172.605724 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -600.408528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522220 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.001 local terms energy: -164.341529 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.938 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -591.436163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781265 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.034 local terms energy: -163.034928 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -589.716517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.716517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365571 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.004 local terms energy: -165.322417 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -49.832 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -589.681285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024452 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.004 local terms energy: -159.989314 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -579.249353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.249353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533138 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.122 local terms energy: -146.582753 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -566.682243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.903353 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.166 local terms energy: -144.761758 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -564.412861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819375 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.003 local terms energy: -143.033077 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -508.600378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.600378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.765229 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.002 local terms energy: -138.086423 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 26.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -539.128678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843954 (E_RNA) where: Base-Base interactions energy: -401.083 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.163 local terms energy: -138.695634 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -615.383732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.383732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.429963 (E_RNA) where: Base-Base interactions energy: -448.671 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.003 local terms energy: -167.081970 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -595.310144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.310144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.503030 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.000 local terms energy: -160.557870 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -592.837626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.261710 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.007 local terms energy: -161.103801 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -583.111903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.111903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507672 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.000 local terms energy: -165.171037 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -49.513 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -582.667873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.667873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.130052 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.001 local terms energy: -159.431114 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -581.960870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150262 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.000 local terms energy: -157.305744 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -573.191643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.191643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.522345 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.001 local terms energy: -151.171161 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -562.659030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383893 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.005 local terms energy: -149.218128 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.097 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: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -534.027083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368156 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.116 local terms energy: -128.746690 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -48.627 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -460.314913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.314913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.742815 (E_RNA) where: Base-Base interactions energy: -363.966 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.009 local terms energy: -120.767576 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 24.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -607.285620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.285620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.401868 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.001 local terms energy: -161.692240 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -607.131011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.131011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.411218 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.721 local terms energy: -167.412030 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.974 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -590.408306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762459 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.238 local terms energy: -159.261563 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -587.158444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544193 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.591 local terms energy: -152.244536 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -585.598131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.598131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.658541 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.001 local terms energy: -160.621201 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -592.118326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.118326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252093 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.003 local terms energy: -158.792361 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -563.556350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.072466 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.003 local terms energy: -142.244827 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -547.871632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.685138 (E_RNA) where: Base-Base interactions energy: -399.930 where: short stacking energy: -152.965 Base-Backbone interact. energy: 0.232 local terms energy: -148.987836 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -538.234204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.234204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.672003 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.015 local terms energy: -137.182564 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -483.057134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.057134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.529721 (E_RNA) where: Base-Base interactions energy: -379.348 where: short stacking energy: -153.042 Base-Backbone interact. energy: 0.877 local terms energy: -132.059074 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 27.473 (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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -609.613581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.613581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.922036 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.000 local terms energy: -168.728401 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -604.189507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.464686 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.000 local terms energy: -165.340386 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -52.052 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -603.607518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.607518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.849040 (E_RNA) where: Base-Base interactions energy: -443.212 where: short stacking energy: -173.806 Base-Backbone interact. energy: -0.002 local terms energy: -160.635500 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -592.507455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.507455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572804 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.000 local terms energy: -160.545791 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -597.635615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812847 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.126 local terms energy: -158.598521 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.630 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -583.112925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425883 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.000 local terms energy: -158.970012 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -573.337674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.337674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853918 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.048 local terms energy: -155.196918 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -564.638117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.638117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.466027 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.002 local terms energy: -154.862221 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.513 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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -504.502941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.502941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.894272 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.008 local terms energy: -136.134191 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 26.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -542.304037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.304037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.974625 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.795 local terms energy: -140.843061 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -606.894052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978575 (E_RNA) where: Base-Base interactions energy: -445.141 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.004 local terms energy: -161.833353 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -615.037788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.343250 (E_RNA) where: Base-Base interactions energy: -447.640 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.000 local terms energy: -167.702888 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -600.317280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.317280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.797616 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.001 local terms energy: -168.607671 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -599.448765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804068 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.000 local terms energy: -169.730850 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -582.269401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.269401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.839016 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.001 local terms energy: -152.228825 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -596.516903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.516903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637911 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.001 local terms energy: -157.668782 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -580.338695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.625609 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -168.174 Base-Backbone interact. energy: 1.365 local terms energy: -160.032939 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -559.090962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492840 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.001 local terms energy: -131.461729 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -488.963734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.963734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017549 (E_RNA) where: Base-Base interactions energy: -382.283 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.002 local terms energy: -137.732358 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 31.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -551.432903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.432903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.811065 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.005 local terms energy: -134.793872 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -603.252123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494465 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.002 local terms energy: -163.791467 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.565 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -603.754610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.754610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.059259 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.007 local terms energy: -172.843722 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -606.223179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424343 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.000 local terms energy: -170.822973 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -587.542775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.542775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.778534 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.001 local terms energy: -156.093576 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -586.640233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.679025 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.281 local terms energy: -156.328299 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.448 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -581.007089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.007089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.286749 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.160 local terms energy: -152.971860 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -579.941744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.941744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156024 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.126 local terms energy: -155.136032 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -563.023581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.023581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.339846 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.001 local terms energy: -148.233660 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -559.751310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.131719 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.000 local terms energy: -149.947725 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.388 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -484.318839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.318839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.461391 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.215 local terms energy: -121.082037 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 27.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -597.980822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297418 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.045 local terms energy: -160.168550 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -605.538150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.538150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.609057 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.001 local terms energy: -165.124405 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -49.092 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: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -603.768798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.768798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.086565 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.005 local terms energy: -165.348507 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.933 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: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -590.035636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.179649 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.001 local terms energy: -155.111176 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.144 (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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -581.895638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.895638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322773 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.001 local terms energy: -151.071851 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -50.205 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -570.506357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981634 (E_RNA) where: Base-Base interactions energy: -430.488 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.006 local terms energy: -141.226262 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -574.250971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.250971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365105 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.239 local terms energy: -150.515381 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -46.024 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: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -561.848213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.848213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459062 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.041 local terms energy: -143.872072 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -547.425661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.425661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.847097 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.001 local terms energy: -149.282202 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -482.264018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.264018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.294526 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.001 local terms energy: -131.313429 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 26.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -612.752704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.752704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.812544 (E_RNA) where: Base-Base interactions energy: -448.461 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.001 local terms energy: -164.350274 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -49.685 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -603.550628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.916749 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.042 local terms energy: -168.059970 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -593.769852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.829670 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.001 local terms energy: -159.734231 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.778 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -596.212795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.212795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.495833 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.211 local terms energy: -160.147362 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -50.866 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -574.378246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.378246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685344 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.008 local terms energy: -152.507797 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -574.980788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.980788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270527 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.015 local terms energy: -152.844512 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -570.806142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237411 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.001 local terms energy: -150.622308 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -566.345433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511690 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.159 local terms energy: -153.313317 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -562.821025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.821025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136199 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.007 local terms energy: -135.976939 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -485.248240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.248240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.039853 (E_RNA) where: Base-Base interactions energy: -369.620 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.474 local terms energy: -145.985215 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 29.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -611.114645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.114645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.349755 (E_RNA) where: Base-Base interactions energy: -449.124 where: short stacking energy: -175.349 Base-Backbone interact. energy: -0.041 local terms energy: -162.184190 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -606.968919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.968919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.117077 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -172.470 Base-Backbone interact. energy: -0.058 local terms energy: -163.046871 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.527048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.670053 (E_RNA) where: Base-Base interactions energy: -442.301 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.001 local terms energy: -158.344486 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -588.103595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.103595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412300 (E_RNA) where: Base-Base interactions energy: -436.442 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.043 local terms energy: -152.527715 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -575.852306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.852306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116880 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.001 local terms energy: -156.536009 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -565.625917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.916698 (E_RNA) where: Base-Base interactions energy: -416.937 where: short stacking energy: -159.013 Base-Backbone interact. energy: 0.585 local terms energy: -149.565094 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -570.723241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.723241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091605 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.000 local terms energy: -149.916885 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -558.530766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.530766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.704383 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.015 local terms energy: -141.632330 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -47.036 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -551.939948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533384 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.013 local terms energy: -129.110802 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -492.250827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.250827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.486705 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.001 local terms energy: -137.514693 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 27.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -609.206844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.206844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.303356 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.238 local terms energy: -166.473678 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -596.792405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.792405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028141 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.001 local terms energy: -163.987497 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -593.268492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639089 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.002 local terms energy: -164.809225 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -602.470616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.737098 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.001 local terms energy: -168.381013 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -52.952 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: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -586.823607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.823607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.281048 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.001 local terms energy: -164.943921 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -564.300421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.300421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539965 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.005 local terms energy: -132.803190 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -46.656 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -562.195022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.195022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.637871 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.003 local terms energy: -149.579485 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -51.151 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -550.387590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.387590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.704154 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.154 local terms energy: -135.058298 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -46.291 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -542.484360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.484360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.134364 (E_RNA) where: Base-Base interactions energy: -414.026 where: short stacking energy: -162.526 Base-Backbone interact. energy: 0.598 local terms energy: -129.707124 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -491.191078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.080095 (E_RNA) where: Base-Base interactions energy: -375.690 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.006 local terms energy: -144.384427 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 28.889 (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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -611.302349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.327714 (E_RNA) where: Base-Base interactions energy: -444.162 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.000 local terms energy: -167.165661 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -596.032374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.032374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.340745 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.005 local terms energy: -157.749847 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.626796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.054166 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.002 local terms energy: -167.220226 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.934 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -585.856525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.039863 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.002 local terms energy: -155.338773 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -590.205339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221269 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.001 local terms energy: -159.621143 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -571.840821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.840821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.076915 (E_RNA) where: Base-Base interactions energy: -426.208 where: short stacking energy: -162.034 Base-Backbone interact. energy: 1.917 local terms energy: -147.786216 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -561.069903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.069903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.527124 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.002 local terms energy: -149.590096 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -564.456629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.456629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767214 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.094 local terms energy: -148.684132 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -523.040327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.040327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.079568 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.013 local terms energy: -130.039941 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -470.609332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.609332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.602370 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.010 local terms energy: -120.846678 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 25.993 (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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -603.834040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.834040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.921756 (E_RNA) where: Base-Base interactions energy: -448.359 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.002 local terms energy: -155.561007 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -52.401 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -610.764553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.764553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.016197 (E_RNA) where: Base-Base interactions energy: -446.863 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.009 local terms energy: -164.143892 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -595.104830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.104830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359626 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.002 local terms energy: -167.858466 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -589.632843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375184 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.004 local terms energy: -157.952688 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.625 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: 332 Temperature: 1.100000 Total energy: -589.733302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.733302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.906455 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.001 local terms energy: -161.016815 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -580.187404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387664 (E_RNA) where: Base-Base interactions energy: -430.663 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.002 local terms energy: -150.822106 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -567.568530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.568530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809604 (E_RNA) where: Base-Base interactions energy: -417.080 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.123 local terms energy: -150.718896 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -549.322631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.322631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.636201 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.009 local terms energy: -133.722204 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -554.488728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.603633 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.156 local terms energy: -144.422507 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -43.726 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: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -503.893793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.893793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.908703 (E_RNA) where: Base-Base interactions energy: -394.876 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.070 local terms energy: -137.272965 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 27.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -601.967433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.967433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.221570 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.576 local terms energy: -163.950448 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -602.072801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.072801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.776875 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.126 local terms energy: -171.493883 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -592.087055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.087055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164278 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.125 local terms energy: -159.828633 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -49.315 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -585.627736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.627736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861172 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.000 local terms energy: -159.569553 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -588.889708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.889708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197251 (E_RNA) where: Base-Base interactions energy: -430.169 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.001 local terms energy: -159.027804 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -583.355058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.355058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642320 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.002 local terms energy: -165.536984 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -559.509721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.509721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.902606 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.010 local terms energy: -133.105868 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -561.661010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.937640 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.001 local terms energy: -142.861060 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -563.106405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.106405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.510694 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.018 local terms energy: -134.045259 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -489.963869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.963869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.011787 (E_RNA) where: Base-Base interactions energy: -367.758 where: short stacking energy: -142.216 Base-Backbone interact. energy: -0.004 local terms energy: -150.250459 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 28.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -607.047680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.047680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.482896 (E_RNA) where: Base-Base interactions energy: -441.411 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.003 local terms energy: -166.197667 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -597.417407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.631005 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.007 local terms energy: -162.236779 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -592.101194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.101194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576061 (E_RNA) where: Base-Base interactions energy: -437.341 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.006 local terms energy: -155.229011 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -595.708283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.708283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859584 (E_RNA) where: Base-Base interactions energy: -441.346 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.000 local terms energy: -154.512758 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -580.325336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683375 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.000 local terms energy: -153.780753 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -45.858 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -568.392353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.923358 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.008 local terms energy: -150.426944 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -566.904589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.904589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056878 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.280 local terms energy: -151.258259 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -564.675855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818208 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.002 local terms energy: -147.649781 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -553.762517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.091909 (E_RNA) where: Base-Base interactions energy: -410.704 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.007 local terms energy: -143.380481 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -48.528 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -486.788148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.788148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.580937 (E_RNA) where: Base-Base interactions energy: -375.227 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.015 local terms energy: -141.339272 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 29.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -610.728915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.728915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.762592 (E_RNA) where: Base-Base interactions energy: -443.612 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.002 local terms energy: -167.149161 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -599.575550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.575550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.040149 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.001 local terms energy: -160.359906 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -590.978841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.978841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174396 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.010 local terms energy: -155.671041 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -593.770232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.770232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109306 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.002 local terms energy: -155.403653 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -581.280656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.280656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695420 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.001 local terms energy: -146.261201 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -572.387378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064694 (E_RNA) where: Base-Base interactions energy: -421.667 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.017 local terms energy: -151.380605 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -574.428153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.428153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630574 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.001 local terms energy: -151.583283 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -563.973359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.973359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.455912 (E_RNA) where: Base-Base interactions energy: -412.368 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.003 local terms energy: -152.085102 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.951 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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -551.916114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.916114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593001 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.587 local terms energy: -140.218926 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -483.465611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.465611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.001076 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.527 local terms energy: -128.044749 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 26.535 (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: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -607.399804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.399804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.461904 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.124 local terms energy: -166.227401 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -49.613 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -597.446860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.567349 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.003 local terms energy: -161.196785 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -604.026796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.026796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.267745 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.014 local terms energy: -168.990594 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -582.091209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.091209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.181800 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.282 local terms energy: -153.293512 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -570.703325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371456 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.006 local terms energy: -149.739630 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -46.910 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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -577.824716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.973581 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.000 local terms energy: -157.855546 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -572.717089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.717089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.055729 (E_RNA) where: Base-Base interactions energy: -413.186 where: short stacking energy: -155.038 Base-Backbone interact. energy: 0.676 local terms energy: -160.546184 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -565.013602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.013602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369257 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.002 local terms energy: -149.306302 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.374 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -491.501378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.501378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.366639 (E_RNA) where: Base-Base interactions energy: -374.574 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.076 local terms energy: -145.965318 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 28.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -555.784175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054730 (E_RNA) where: Base-Base interactions energy: -421.596 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.010 local terms energy: -134.728881 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -597.404737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.404737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.527429 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.006 local terms energy: -162.871085 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.837 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -599.801306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.801306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889003 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.001 local terms energy: -162.929578 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.935 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -594.060721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.060721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119107 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -163.300891 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -577.389016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.628216 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.001 local terms energy: -140.676727 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -46.001 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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -574.141206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.710588 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.026 local terms energy: -159.653093 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.796 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -580.815869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.815869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.251190 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.055 local terms energy: -157.574149 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.896 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -560.448538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.448538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.841618 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.002 local terms energy: -142.321739 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -573.797835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.037073 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.001 local terms energy: -144.825719 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.978 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -496.409213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.409213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183574 (E_RNA) where: Base-Base interactions energy: -383.740 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.006 local terms energy: -140.438023 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 27.774 (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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -547.021690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.021690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371903 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -160.476 Base-Backbone interact. energy: 0.006 local terms energy: -128.034293 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -616.730597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.730597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.860935 (E_RNA) where: Base-Base interactions energy: -449.012 where: short stacking energy: -175.560 Base-Backbone interact. energy: -0.043 local terms energy: -167.806186 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -600.361431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568645 (E_RNA) where: Base-Base interactions energy: -445.625 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.001 local terms energy: -154.942230 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.168 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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -586.099520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.099520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264016 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.014 local terms energy: -150.007208 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -587.895671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134774 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.007 local terms energy: -157.896895 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -580.618938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.322565 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.001 local terms energy: -144.980571 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -572.786369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094093 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -158.500 Base-Backbone interact. energy: 0.366 local terms energy: -150.756878 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -576.171327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.171327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631348 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.167 local terms energy: -150.128382 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.906 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: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -568.408805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.307536 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.002 local terms energy: -143.219368 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -547.353758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.996644 (E_RNA) where: Base-Base interactions energy: -409.834 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.010 local terms energy: -138.152641 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -483.643137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.643137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.652218 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.241 local terms energy: -131.174245 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 29.009 (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: 339 Temperature: 0.900000 Total energy: -609.454072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.454072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.508670 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.002 local terms energy: -171.965997 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.164 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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -594.850250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.850250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193708 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.148 local terms energy: -156.231752 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -593.647824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094860 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.000 local terms energy: -165.451129 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.622417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.622417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776312 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.003 local terms energy: -147.441316 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -586.777496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061998 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.002 local terms energy: -150.985003 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -571.341802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.341802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846699 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.016 local terms energy: -144.329806 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -561.261284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.430353 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.284 local terms energy: -140.260789 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -553.963980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.227684 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.180 local terms energy: -150.763811 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -549.221563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.221563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.640997 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.002 local terms energy: -138.905502 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -496.812848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215093 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.006 local terms energy: -139.070962 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 27.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -609.566961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.566961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.675616 (E_RNA) where: Base-Base interactions energy: -445.204 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.005 local terms energy: -164.466017 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -598.662376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.662376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102550 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.122 local terms energy: -167.533069 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -597.150281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.637784 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.002 local terms energy: -159.847913 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.113 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: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -582.698789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.698789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.003352 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.575 local terms energy: -156.100324 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.847 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: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -579.267267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.505357 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.018 local terms energy: -151.690420 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.471 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -577.094662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.094662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570602 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.124 local terms energy: -157.129667 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -48.854 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -567.145247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.271063 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.002 local terms energy: -138.978016 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -553.125656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.754903 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.015 local terms energy: -144.052486 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -542.447932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.447932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.799373 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.045 local terms energy: -143.744937 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -480.953776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.953776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.632896 (E_RNA) where: Base-Base interactions energy: -377.164 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.350 local terms energy: -132.237315 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 28.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -610.477853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.477853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657056 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.001 local terms energy: -174.513394 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -591.696793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729183 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.004 local terms energy: -156.518384 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -588.258606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.258606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407908 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.016 local terms energy: -157.160688 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -578.007375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.408356 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.003 local terms energy: -150.525941 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -571.943137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.371459 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.002 local terms energy: -149.654808 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -580.404032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577964 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.001 local terms energy: -154.762338 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -576.315883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.575520 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.008 local terms energy: -148.397122 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -559.805538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.805538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.707620 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.005 local terms energy: -140.743471 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -547.223562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.223562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.716097 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.035 local terms energy: -139.818525 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -480.992501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.992501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.945954 (E_RNA) where: Base-Base interactions energy: -361.383 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.076 local terms energy: -149.412367 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 28.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.119344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.566656 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.004 local terms energy: -158.416285 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -599.650014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.650014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658208 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.238 local terms energy: -159.865202 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -592.524031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.608094 (E_RNA) where: Base-Base interactions energy: -437.937 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.002 local terms energy: -154.668469 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -585.050814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.690921 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.292 local terms energy: -157.875913 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -584.968092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.968092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064580 (E_RNA) where: Base-Base interactions energy: -435.534 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.054 local terms energy: -149.476310 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -568.235009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.235009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317691 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.001 local terms energy: -149.713646 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -576.021824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.148970 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.009 local terms energy: -151.223384 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -564.692304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790404 (E_RNA) where: Base-Base interactions energy: -420.476 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.013 local terms energy: -144.301338 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -543.321634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.321634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685915 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.436 local terms energy: -144.804298 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -474.016958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.016958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.644957 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.078 local terms energy: -132.010479 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 29.628 (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: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -604.864023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965439 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.003 local terms energy: -168.956881 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -605.905760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.905760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050531 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.002 local terms energy: -162.938083 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -599.439492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.439492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.495534 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.006 local terms energy: -157.306331 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -46.873 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: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -582.624569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.624569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992425 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.002 local terms energy: -156.530979 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -582.259870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.259870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360907 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.004 local terms energy: -160.362915 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -568.360514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.676396 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.003 local terms energy: -144.548197 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -563.634598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.634598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049713 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.003 local terms energy: -151.890089 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -565.602674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.602674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.679771 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.007 local terms energy: -139.296784 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.821 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: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -531.357654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.466447 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.039 local terms energy: -131.223438 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -478.791640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.791640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.461324 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.004 local terms energy: -129.779603 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 25.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -616.402541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.402541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.584550 (E_RNA) where: Base-Base interactions energy: -450.131 where: short stacking energy: -176.940 Base-Backbone interact. energy: -0.165 local terms energy: -166.288150 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -51.532 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.747814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047089 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -174.709 Base-Backbone interact. energy: -0.002 local terms energy: -162.676520 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.269 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: 344 Temperature: 1.000000 Total energy: -594.579998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.579998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.769800 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.001 local terms energy: -154.338746 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -592.532369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.532369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.694375 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.003 local terms energy: -154.706435 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -577.167006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724065 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.007 local terms energy: -152.539164 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -562.308543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.308543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.493207 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.283 local terms energy: -143.926561 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -575.409255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615854 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.001 local terms energy: -150.313062 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -568.239494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.239494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803683 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.004 local terms energy: -151.507935 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -481.790273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.790273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.795542 (E_RNA) where: Base-Base interactions energy: -377.764 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.002 local terms energy: -129.236866 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 25.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -539.915161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.915161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.566516 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.006 local terms energy: -136.516899 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -609.736486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.989301 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.000 local terms energy: -167.700392 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -50.968 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: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -591.906723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.906723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924122 (E_RNA) where: Base-Base interactions energy: -438.949 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.280 local terms energy: -152.694471 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -589.700223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.893697 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.004 local terms energy: -163.644426 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -574.958907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.958907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308919 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.001 local terms energy: -146.302993 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -581.854458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232718 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.008 local terms energy: -147.755966 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -587.629191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154510 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.002 local terms energy: -153.693075 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -565.872056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.449393 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.009 local terms energy: -150.236292 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -554.483662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.483662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.852429 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.002 local terms energy: -138.527280 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -477.724499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.724499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.999883 (E_RNA) where: Base-Base interactions energy: -373.559 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.849 local terms energy: -134.741640 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 29.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -537.426887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.426887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.874354 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -148.958 Base-Backbone interact. energy: -1.029 local terms energy: -139.856715 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -608.230015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.230015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.399088 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.000 local terms energy: -170.163485 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -610.564850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.564850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.868088 (E_RNA) where: Base-Base interactions energy: -441.773 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.001 local terms energy: -169.094480 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -594.611005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.850408 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.000 local terms energy: -162.308856 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -581.122163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.274765 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -172.529 Base-Backbone interact. energy: -0.003 local terms energy: -144.938515 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -584.332961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651246 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.001 local terms energy: -147.322846 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -583.730242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.730242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980653 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.023 local terms energy: -154.540737 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -573.621673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.621673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826605 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.003 local terms energy: -154.907728 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -548.413225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.413225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937022 (E_RNA) where: Base-Base interactions energy: -415.648 where: short stacking energy: -155.857 Base-Backbone interact. energy: 0.020 local terms energy: -133.308917 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -557.198482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472705 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.001 local terms energy: -141.255273 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -483.609056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.609056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.416575 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.002 local terms energy: -135.058535 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 22.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -609.226740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.226740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.260648 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.001 local terms energy: -160.997657 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -600.442762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.442762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.109147 (E_RNA) where: Base-Base interactions energy: -441.143 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.156 local terms energy: -159.809623 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -599.841627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020151 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.575 local terms energy: -157.566762 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -590.132360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.132360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.426792 (E_RNA) where: Base-Base interactions energy: -440.709 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.004 local terms energy: -149.713827 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -569.280928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.280928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.753854 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.001 local terms energy: -140.565181 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -588.909559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.909559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961183 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.001 local terms energy: -154.508133 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -559.733622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.733622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.945874 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.242 local terms energy: -135.820686 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -555.973041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.973041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.095977 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.003 local terms energy: -141.410073 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -558.627311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.071511 (E_RNA) where: Base-Base interactions energy: -410.101 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.576 local terms energy: -148.394100 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -501.451511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.451511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.560571 (E_RNA) where: Base-Base interactions energy: -383.515 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.001 local terms energy: -145.227896 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 26.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -618.352639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.352639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.459820 (E_RNA) where: Base-Base interactions energy: -451.326 where: short stacking energy: -175.004 Base-Backbone interact. energy: -0.001 local terms energy: -167.131845 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -600.674668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.963075 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.000 local terms energy: -165.987476 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -597.885520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.090285 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.001 local terms energy: -165.789658 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -591.683968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.724246 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.001 local terms energy: -158.801025 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -575.535624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838218 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.041 local terms energy: -155.061570 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -572.012650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.591278 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.579 local terms energy: -142.874372 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -565.248674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.248674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482849 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.249 local terms energy: -141.392884 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -558.526657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.526657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887242 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.215 local terms energy: -137.113176 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -560.025386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.026598 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.002 local terms energy: -143.820469 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.555 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: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -479.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.514649 (E_RNA) where: Base-Base interactions energy: -374.389 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.144 local terms energy: -133.241909 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 27.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -613.119293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.119293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.266923 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -175.120 Base-Backbone interact. energy: -0.005 local terms energy: -166.576989 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.837 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -608.818971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.818971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.952949 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.000 local terms energy: -165.609551 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -599.527626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.639392 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.630 local terms energy: -165.114218 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -587.748973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869360 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.001 local terms energy: -152.179053 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -586.683331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.803866 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.000 local terms energy: -145.012545 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.062 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: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -572.243286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.243286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749516 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.001 local terms energy: -159.524369 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -563.158393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587808 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.003 local terms energy: -142.155476 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -47.908 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -546.613745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.613745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.962481 (E_RNA) where: Base-Base interactions energy: -404.452 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.001 local terms energy: -142.509400 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -551.842531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.842531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.675886 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.006 local terms energy: -138.904016 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -485.595150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.595150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.844380 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.001 local terms energy: -134.071360 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 25.249 (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: 350 Temperature: 0.900000 Total energy: -605.686092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.686092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.763782 (E_RNA) where: Base-Base interactions energy: -446.787 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.238 local terms energy: -158.737916 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.472 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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -603.773180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.773180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.986424 (E_RNA) where: Base-Base interactions energy: -441.626 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.001 local terms energy: -162.359139 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -600.214463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.374610 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.001 local terms energy: -164.479259 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -587.929598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.180396 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.158 local terms energy: -151.939532 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.343 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.052914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.171220 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.000 local terms energy: -153.715725 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -567.995584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.995584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152568 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.001 local terms energy: -144.959904 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -566.371938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143405 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.010 local terms energy: -155.418528 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.868 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: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -561.962824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.494573 (E_RNA) where: Base-Base interactions energy: -419.142 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.001 local terms energy: -143.351463 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -48.221 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -561.469215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.469215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932865 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.002 local terms energy: -142.626885 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -477.738648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.738648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.793625 (E_RNA) where: Base-Base interactions energy: -374.679 where: short stacking energy: -141.548 Base-Backbone interact. energy: 0.578 local terms energy: -129.692728 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 26.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -604.877374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.877374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.212206 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.292 local terms energy: -168.657714 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.004 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -604.392469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.392469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722610 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.042 local terms energy: -164.525783 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.469 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -594.100850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.100850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227129 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.134 local terms energy: -156.762024 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.123 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -598.307421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.307421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414293 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.002 local terms energy: -156.379177 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -579.294913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534927 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.004 local terms energy: -156.498345 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -574.719340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.719340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064289 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.001 local terms energy: -148.557240 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -575.006354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259308 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.033 local terms energy: -154.907373 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -542.371145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.371145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925930 (E_RNA) where: Base-Base interactions energy: -402.296 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.326 local terms energy: -140.304644 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -41.305 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -549.424734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.424734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.934099 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.050 local terms energy: -145.024378 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -474.400292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.400292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.072648 (E_RNA) where: Base-Base interactions energy: -364.455 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.007 local terms energy: -136.732009 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 26.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -613.086061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.086061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.225272 (E_RNA) where: Base-Base interactions energy: -446.701 where: short stacking energy: -175.656 Base-Backbone interact. energy: -0.001 local terms energy: -166.523321 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.025 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -599.634434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.971131 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.000 local terms energy: -157.663882 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.240 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -590.839520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222095 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.001 local terms energy: -150.864514 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -589.510603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.510603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853144 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.122 local terms energy: -151.233508 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -592.773686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002877 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.000 local terms energy: -163.427865 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -580.203121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.203121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719503 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.002 local terms energy: -155.866095 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.527 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -577.366504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.366504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544488 (E_RNA) where: Base-Base interactions energy: -414.068 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.001 local terms energy: -163.475092 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -553.127100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.127100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.467700 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.006 local terms energy: -143.098871 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -50.943 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -556.100833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.358986 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.001 local terms energy: -136.951214 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -477.631705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.631705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.007614 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -145.608 Base-Backbone interact. energy: 2.216 local terms energy: -137.394719 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 27.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.738648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.738648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.939873 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.002 local terms energy: -165.081170 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -603.008689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.008689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.094959 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.001 local terms energy: -164.712004 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.004 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -599.881353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.881353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123461 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -171.847 Base-Backbone interact. energy: -0.014 local terms energy: -162.792761 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -596.602916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.602916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.826312 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.003 local terms energy: -163.156623 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.765 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -579.457869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.457869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697105 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.013 local terms energy: -151.537190 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -581.399460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.399460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.780568 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.001 local terms energy: -155.200214 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -577.459458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985720 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.007 local terms energy: -155.433853 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -567.324397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.324397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627832 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.003 local terms energy: -149.867570 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -544.132830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.377841 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.007 local terms energy: -133.384376 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -498.740705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.740705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060029 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.068 local terms energy: -134.471150 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 28.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -607.542266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.542266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.788572 (E_RNA) where: Base-Base interactions energy: -441.237 where: short stacking energy: -174.271 Base-Backbone interact. energy: -0.035 local terms energy: -168.010892 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -604.823719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.823719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.902522 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.239 local terms energy: -162.717244 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -603.015955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.172269 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.000 local terms energy: -169.706407 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.698 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -584.048698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.621960 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.002 local terms energy: -158.882382 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -571.755170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772744 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.002 local terms energy: -152.302822 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -568.651101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.765114 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.156 local terms energy: -151.770866 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.881 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: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -578.774839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.774839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.956658 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.009 local terms energy: -162.874141 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -52.772 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -536.733251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.733251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.400756 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.160 local terms energy: -135.459660 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -541.953734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.953734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.311239 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.001 local terms energy: -137.046959 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -456.044495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.044495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.921891 (E_RNA) where: Base-Base interactions energy: -351.801 where: short stacking energy: -131.807 Base-Backbone interact. energy: -0.243 local terms energy: -130.878038 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 26.877 (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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -609.223871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.370967 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.003 local terms energy: -165.252074 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.183 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -606.945114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.945114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211746 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.006 local terms energy: -167.074342 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -53.082 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: 355 Temperature: 1.000000 Total energy: -589.717171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.898362 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.174 local terms energy: -161.518592 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.345 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: 355 Temperature: 1.050000 Total energy: -574.084479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.084479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453941 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.031 local terms energy: -146.240897 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -47.568 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: 355 Temperature: 1.100000 Total energy: -576.964404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191029 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.173 local terms energy: -148.532650 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -583.547845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169136 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.009 local terms energy: -166.497244 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -565.058595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764953 (E_RNA) where: Base-Base interactions energy: -410.940 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.006 local terms energy: -154.819727 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -550.659820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172329 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.005 local terms energy: -149.303764 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -541.949594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.949594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.382784 (E_RNA) where: Base-Base interactions energy: -400.818 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.184 local terms energy: -141.380820 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -484.073321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.073321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.966680 (E_RNA) where: Base-Base interactions energy: -368.133 where: short stacking energy: -144.293 Base-Backbone interact. energy: 0.131 local terms energy: -139.405099 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 22.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -606.295877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.295877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.467082 (E_RNA) where: Base-Base interactions energy: -445.585 where: short stacking energy: -173.340 Base-Backbone interact. energy: -0.001 local terms energy: -160.881284 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -603.165171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.165171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607804 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.001 local terms energy: -168.514536 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -590.079930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.079930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219429 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -171.400 Base-Backbone interact. energy: 0.082 local terms energy: -148.779567 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -592.597837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842766 (E_RNA) where: Base-Base interactions energy: -429.412 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.001 local terms energy: -163.430480 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -589.195983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358115 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.001 local terms energy: -156.156595 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -569.409918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.877557 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.159 local terms energy: -149.655694 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.379 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -574.759789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171987 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.159 local terms energy: -153.837043 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.361 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -544.246222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.246222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.972136 (E_RNA) where: Base-Base interactions energy: -407.409 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.006 local terms energy: -137.557438 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -534.314617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.314617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.874301 (E_RNA) where: Base-Base interactions energy: -407.375 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.384 local terms energy: -127.115099 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -45.992 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -479.012942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.012942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.030804 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.088 local terms energy: -133.319173 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 22.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -606.675589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.675589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.917964 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.004 local terms energy: -165.336566 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -601.188433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.188433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.403439 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.001 local terms energy: -158.363249 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -598.864181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243766 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.001 local terms energy: -161.580160 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -591.701852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.701852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853931 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.000 local terms energy: -161.817079 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -588.310649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.310649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895347 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.002 local terms energy: -155.664130 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -575.540098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.540098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.634052 (E_RNA) where: Base-Base interactions energy: -429.921 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.014 local terms energy: -145.699097 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -557.183924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.183924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847473 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.239 local terms energy: -148.142072 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -546.777129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.777129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.226304 (E_RNA) where: Base-Base interactions energy: -398.583 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.007 local terms energy: -148.635580 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -46.805 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: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -541.515711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.515711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.741595 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.005 local terms energy: -133.197772 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -479.181725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.181725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.065979 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.006 local terms energy: -126.751120 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 20.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -604.387968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868221 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.001 local terms energy: -162.710890 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -606.536455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.536455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.714866 (E_RNA) where: Base-Base interactions energy: -449.325 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.000 local terms energy: -157.389106 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.048 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: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -604.518378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.551196 (E_RNA) where: Base-Base interactions energy: -443.936 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.001 local terms energy: -160.613649 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -590.841894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.113872 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.001 local terms energy: -153.445942 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -50.072 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: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -585.251620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.554686 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.011 local terms energy: -155.874437 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -574.622615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.622615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035251 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.058 local terms energy: -147.166039 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -560.302565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.302565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.803480 (E_RNA) where: Base-Base interactions energy: -409.242 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.002 local terms energy: -151.559421 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -551.015135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.015135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446441 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.002 local terms energy: -133.400077 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -550.564451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.564451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.946802 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.174 local terms energy: -145.168977 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -471.747961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.747961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.355421 (E_RNA) where: Base-Base interactions energy: -364.294 where: short stacking energy: -141.355 Base-Backbone interact. energy: -0.013 local terms energy: -132.785846 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 21.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -610.043394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.043394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.233440 (E_RNA) where: Base-Base interactions energy: -447.944 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.001 local terms energy: -162.288841 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -601.066412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344653 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.002 local terms energy: -172.247218 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.222 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.227338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.227338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663267 (E_RNA) where: Base-Base interactions energy: -437.525 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.123 local terms energy: -159.015422 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -583.828595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056583 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.001 local terms energy: -153.489678 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.577 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: 359 Temperature: 1.100000 Total energy: -587.054813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.054813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169894 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.001 local terms energy: -151.654337 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -51.009 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -567.172856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.508929 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.165 local terms energy: -140.007963 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -587.216033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038428 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.001 local terms energy: -162.766838 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -565.412147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.900843 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.001 local terms energy: -154.225917 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -538.157257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.157257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.505667 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.002 local terms energy: -135.538766 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -45.376 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -462.055620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.055620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.745538 (E_RNA) where: Base-Base interactions energy: -357.973 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.211 local terms energy: -123.951560 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 19.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -617.419524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.419524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.572817 (E_RNA) where: Base-Base interactions energy: -454.615 where: short stacking energy: -174.843 Base-Backbone interact. energy: -0.001 local terms energy: -162.957451 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -610.836046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.836046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.982255 (E_RNA) where: Base-Base interactions energy: -442.565 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.001 local terms energy: -168.504194 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -600.856176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.856176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067951 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.006 local terms energy: -164.132825 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -53.104 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: 360 Temperature: 1.050000 Total energy: -589.358995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.358995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854332 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.007 local terms energy: -146.433212 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -48.683 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -575.674119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.674119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030935 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.009 local terms energy: -149.715330 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -588.124429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.124429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546069 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.001 local terms energy: -156.617636 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -565.490446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.888414 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.000 local terms energy: -151.692844 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -568.300586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.578838 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -165.487 Base-Backbone interact. energy: 0.504 local terms energy: -145.286055 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -551.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714507 (E_RNA) where: Base-Base interactions energy: -411.238 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.417 local terms energy: -141.059312 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.802 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -463.668370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.668370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.410663 (E_RNA) where: Base-Base interactions energy: -365.888 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.002 local terms energy: -119.490337 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 19.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -615.077049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.077049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.272490 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -175.406 Base-Backbone interact. energy: -0.001 local terms energy: -168.499651 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -611.609231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.609231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.758916 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.294 local terms energy: -168.142267 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.443 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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -600.693566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.693566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953106 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.000 local terms energy: -159.685891 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.916 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -592.005325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279751 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.002 local terms energy: -158.892291 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -587.341930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490021 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.002 local terms energy: -155.447421 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -569.370946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685236 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.002 local terms energy: -147.689700 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -558.013497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.013497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657004 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.007 local terms energy: -152.160294 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -51.579 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: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -564.286734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.866725 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.122 local terms energy: -147.766333 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -565.466801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.466801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686343 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.000 local terms energy: -141.189786 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -46.813 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -474.746872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.746872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.910952 (E_RNA) where: Base-Base interactions energy: -364.697 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.410 local terms energy: -130.303217 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 19.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -611.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.295598 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.280 local terms energy: -166.024548 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -604.167677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.167677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664471 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -176.504 Base-Backbone interact. energy: -0.126 local terms energy: -167.786485 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -598.636872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.636872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798710 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.042 local terms energy: -161.566670 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.597 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -591.020930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.020930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.533396 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -155.443466 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -588.530628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.530628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910559 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.004 local terms energy: -164.299498 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.489 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -563.816767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.816767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469852 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.289 local terms energy: -143.897877 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -555.963604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.519741 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.006 local terms energy: -131.383734 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -564.700386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.096493 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.003 local terms energy: -139.916934 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -553.372419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.372419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.778360 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.157 local terms energy: -146.516656 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -467.402341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.402341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.024764 (E_RNA) where: Base-Base interactions energy: -369.003 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.304 local terms energy: -118.718072 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 20.622 (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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -621.921445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.921445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.360855 (E_RNA) where: Base-Base interactions energy: -449.636 where: short stacking energy: -176.586 Base-Backbone interact. energy: -0.000 local terms energy: -173.003342 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -604.709087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.709087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.015724 (E_RNA) where: Base-Base interactions energy: -447.702 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.003 local terms energy: -157.311265 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.345 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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -603.877908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.877908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041951 (E_RNA) where: Base-Base interactions energy: -441.601 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.000 local terms energy: -162.440482 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -51.212 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: 363 Temperature: 1.050000 Total energy: -593.403867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676632 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.001 local terms energy: -158.846335 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.637 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -593.064989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212128 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.002 local terms energy: -159.210214 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -567.781602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.024958 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.001 local terms energy: -147.437866 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -557.618040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.154835 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.023 local terms energy: -133.071954 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -560.199902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.199902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612961 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.001 local terms energy: -136.379545 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -554.494050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.494050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.651493 (E_RNA) where: Base-Base interactions energy: -413.403 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.124 local terms energy: -141.124029 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -450.791124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.791124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.651309 (E_RNA) where: Base-Base interactions energy: -353.004 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.135 local terms energy: -121.004624 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 20.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -611.501912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.501912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.720249 (E_RNA) where: Base-Base interactions energy: -445.130 where: short stacking energy: -173.133 Base-Backbone interact. energy: -0.000 local terms energy: -166.590155 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -602.900589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.900589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.167277 (E_RNA) where: Base-Base interactions energy: -439.074 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.000 local terms energy: -164.093183 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.735 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.939260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.422535 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.042 local terms energy: -164.016713 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.020 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: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -599.631564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768364 (E_RNA) where: Base-Base interactions energy: -437.318 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.001 local terms energy: -162.449177 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -574.302703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.302703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.480236 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.000 local terms energy: -149.579292 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -583.240214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.240214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567142 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.001 local terms energy: -156.903141 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.959 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -563.354005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630745 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.576 local terms energy: -145.449743 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -541.092924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.092924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369563 (E_RNA) where: Base-Base interactions energy: -403.022 where: short stacking energy: -151.673 Base-Backbone interact. energy: -0.004 local terms energy: -139.861112 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -545.186625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.186625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.235651 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.281 local terms energy: -140.576234 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -452.349734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.349734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.741636 (E_RNA) where: Base-Base interactions energy: -346.912 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.244 local terms energy: -123.585668 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 18.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -612.503433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.503433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.663110 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -175.550 Base-Backbone interact. energy: -0.001 local terms energy: -163.260246 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.777 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: 365 Temperature: 0.950000 Total energy: -607.091867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355788 (E_RNA) where: Base-Base interactions energy: -439.850 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.156 local terms energy: -167.349437 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -594.796727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.796727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.033010 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.001 local terms energy: -155.746396 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -48.814 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -574.801380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017950 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.001 local terms energy: -154.196323 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -591.259966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540837 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.001 local terms energy: -158.045700 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.158500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.247627 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.001 local terms energy: -158.395296 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.499 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -571.608151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.608151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794055 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.000 local terms energy: -154.188160 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -48.157 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: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -556.330705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.330705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.941688 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.010 local terms energy: -142.066461 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -558.525785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.525785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.667783 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.002 local terms energy: -146.003445 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -49.344 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: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -452.922268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.922268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.109413 (E_RNA) where: Base-Base interactions energy: -345.735 where: short stacking energy: -134.925 Base-Backbone interact. energy: 0.680 local terms energy: -137.054407 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 29.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -608.533698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.533698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.798373 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.001 local terms energy: -162.368695 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -610.290959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.290959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.545981 (E_RNA) where: Base-Base interactions energy: -446.591 where: short stacking energy: -175.302 Base-Backbone interact. energy: -0.001 local terms energy: -163.954056 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -595.954091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.954091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983538 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.246 local terms energy: -154.865608 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -51.519 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -590.413582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.609863 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.001 local terms energy: -155.841830 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -593.298417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.298417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537514 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -167.547 Base-Backbone interact. energy: 0.071 local terms energy: -160.260645 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -574.259215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.592912 (E_RNA) where: Base-Base interactions energy: -436.316 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.001 local terms energy: -138.388453 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -568.207756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528007 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.003 local terms energy: -144.753347 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -48.573 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: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -553.170479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.013136 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.001 local terms energy: -138.601355 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -556.318028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718577 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.001 local terms energy: -152.124612 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -429.469938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.469938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.151737 (E_RNA) where: Base-Base interactions energy: -342.077 where: short stacking energy: -124.160 Base-Backbone interact. energy: 2.106 local terms energy: -111.180229 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -8.391 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 21.682 (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: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -610.269346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.269346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.318930 (E_RNA) where: Base-Base interactions energy: -452.027 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.000 local terms energy: -158.291680 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.356 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: 367 Temperature: 0.950000 Total energy: -593.199370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.199370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.398311 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.002 local terms energy: -159.920557 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.948 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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -582.738858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.738858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093269 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.001 local terms energy: -155.133008 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -597.019590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289422 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.042 local terms energy: -165.842727 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -589.146874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.146874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.446677 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.172 local terms energy: -152.645771 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -52.028 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: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -572.370848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.370848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609413 (E_RNA) where: Base-Base interactions energy: -423.820 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.013 local terms energy: -148.776437 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -569.058692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.789690 (E_RNA) where: Base-Base interactions energy: -417.151 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.007 local terms energy: -152.631254 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -564.197648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.197648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475216 (E_RNA) where: Base-Base interactions energy: -412.995 where: short stacking energy: -158.662 Base-Backbone interact. energy: 1.070 local terms energy: -152.550287 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.779 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: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -547.598047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.598047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.891514 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.283 local terms energy: -137.283696 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -47.095 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -464.230078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.312114 (E_RNA) where: Base-Base interactions energy: -357.502 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.263 local terms energy: -128.547715 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 22.082 (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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -609.117565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.117565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342100 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.001 local terms energy: -166.336278 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -52.837 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -595.258986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.258986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644242 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.001 local terms energy: -162.098469 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -597.416151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.623965 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.124 local terms energy: -158.802133 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -585.394609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541884 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.001 local terms energy: -157.487045 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -585.609903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.609903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.031900 (E_RNA) where: Base-Base interactions energy: -434.976 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.004 local terms energy: -151.051541 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -51.064 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -576.759866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.759866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164398 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.001 local terms energy: -146.926544 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -574.849290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.849290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.400740 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -159.368 Base-Backbone interact. energy: 0.367 local terms energy: -158.203586 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.281 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -564.508431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.508431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.607934 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.001 local terms energy: -150.140086 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -559.906092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.906092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.120167 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.123 local terms energy: -138.929574 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -463.261082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.261082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.529074 (E_RNA) where: Base-Base interactions energy: -360.369 where: short stacking energy: -135.185 Base-Backbone interact. energy: 2.485 local terms energy: -126.645778 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 21.268 (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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -614.414530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.414530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.819237 (E_RNA) where: Base-Base interactions energy: -453.378 where: short stacking energy: -177.152 Base-Backbone interact. energy: -0.003 local terms energy: -161.437956 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.047 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: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -603.277082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.277082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.330728 (E_RNA) where: Base-Base interactions energy: -439.536 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.290 local terms energy: -164.609289 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -595.589575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822611 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.002 local terms energy: -163.053849 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -598.413345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.468463 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.002 local terms energy: -159.836729 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.366 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -582.465966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.465966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726095 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.002 local terms energy: -160.607507 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -583.151984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.151984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.523683 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.001 local terms energy: -151.163928 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -563.676485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.676485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196928 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.001 local terms energy: -136.459003 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -48.527 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -570.308491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.785823 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -148.611307 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -553.424601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.424601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.706547 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.001 local terms energy: -136.613689 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -46.525 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -437.257959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.257959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.416625 (E_RNA) where: Base-Base interactions energy: -332.995 where: short stacking energy: -124.265 Base-Backbone interact. energy: 1.502 local terms energy: -129.923861 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 24.159 (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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -604.817884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.206580 (E_RNA) where: Base-Base interactions energy: -441.380 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.001 local terms energy: -165.390893 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -609.989825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.989825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.074566 (E_RNA) where: Base-Base interactions energy: -451.659 where: short stacking energy: -177.194 Base-Backbone interact. energy: -0.002 local terms energy: -158.414307 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -592.453318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802268 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.002 local terms energy: -159.228083 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -596.338012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.338012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412739 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.001 local terms energy: -157.781879 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -50.043 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -570.407202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.407202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.594168 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.003 local terms energy: -148.417498 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.236 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -572.478595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.478595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.713027 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.001 local terms energy: -139.604525 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -566.976115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.976115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.240563 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.025 local terms energy: -148.948501 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -553.464692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.464692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670829 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.575 local terms energy: -129.609689 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -48.605 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -549.314507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702879 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.009 local terms energy: -141.305699 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -428.673722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.673722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.727909 (E_RNA) where: Base-Base interactions energy: -335.271 where: short stacking energy: -118.686 Base-Backbone interact. energy: 2.215 local terms energy: -117.419984 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 21.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -614.160958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.160958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.334332 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.001 local terms energy: -173.663418 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -53.439 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: 371 Temperature: 0.950000 Total energy: -603.831497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.831497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.921793 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.000 local terms energy: -161.433372 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -592.064349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.064349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243177 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.008 local terms energy: -158.146510 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -602.238885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.238885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.343187 (E_RNA) where: Base-Base interactions energy: -441.325 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.002 local terms energy: -161.016787 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -588.055428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371293 (E_RNA) where: Base-Base interactions energy: -439.335 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.001 local terms energy: -149.035046 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -577.158790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239633 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.003 local terms energy: -155.970369 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -585.338285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473086 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.001 local terms energy: -157.353882 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -559.416596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.416596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104601 (E_RNA) where: Base-Base interactions energy: -416.559 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.001 local terms energy: -143.778284 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -552.728493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.624865 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.001 local terms energy: -136.774079 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -445.360982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.360982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.397067 (E_RNA) where: Base-Base interactions energy: -334.456 where: short stacking energy: -128.258 Base-Backbone interact. energy: -0.170 local terms energy: -133.415147 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 22.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -605.677028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.021481 (E_RNA) where: Base-Base interactions energy: -444.147 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.360 local terms energy: -163.109986 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -605.419934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.484956 (E_RNA) where: Base-Base interactions energy: -442.916 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.239 local terms energy: -162.330096 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -595.163660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.302901 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.289 local terms energy: -156.788853 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -595.557613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606857 (E_RNA) where: Base-Base interactions energy: -441.733 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.001 local terms energy: -153.872517 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.555 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -580.153210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.153210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577333 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.002 local terms energy: -155.771796 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -572.686859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999435 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.021 local terms energy: -151.203694 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -572.836343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.139520 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.001 local terms energy: -149.435500 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -570.845219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.310868 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.002 local terms energy: -145.501141 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -550.348736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.348736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.651031 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.002 local terms energy: -144.535288 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -444.060063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.060063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.242181 (E_RNA) where: Base-Base interactions energy: -334.936 where: short stacking energy: -136.901 Base-Backbone interact. energy: 3.512 local terms energy: -137.817817 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 25.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -615.866414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.866414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.156076 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.005 local terms energy: -169.446012 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -605.824960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.824960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.965447 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.002 local terms energy: -164.503262 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.027 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -593.601019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879660 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.001 local terms energy: -160.340110 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.608 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -584.932750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331371 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.002 local terms energy: -154.911399 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -578.237865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.237865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389229 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.000 local terms energy: -157.920834 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -586.015886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.015886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.711768 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.001 local terms energy: -159.230183 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.853 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -576.898940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.898940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020689 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.240 local terms energy: -155.279480 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -571.138368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718525 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.034 local terms energy: -146.919426 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -48.861 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -546.686077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.686077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158052 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.003 local terms energy: -139.549197 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -440.402570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.402570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.258639 (E_RNA) where: Base-Base interactions energy: -335.025 where: short stacking energy: -123.828 Base-Backbone interact. energy: -0.938 local terms energy: -128.295614 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 23.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -605.337557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.337557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633276 (E_RNA) where: Base-Base interactions energy: -441.679 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.002 local terms energy: -163.952948 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.167 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -599.297683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.784435 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.001 local terms energy: -162.102016 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -596.692765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.692765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766074 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.005 local terms energy: -163.171434 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -585.587544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723974 (E_RNA) where: Base-Base interactions energy: -434.761 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.007 local terms energy: -150.955252 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.645 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -585.869505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.167376 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.002 local terms energy: -153.905060 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -574.188424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.188424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329003 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.001 local terms energy: -156.081480 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -558.718595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967897 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.072 local terms energy: -138.754048 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -570.588313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.749149 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.001 local terms energy: -149.230440 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -445.109571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.109571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.851103 (E_RNA) where: Base-Base interactions energy: -347.855 where: short stacking energy: -126.401 Base-Backbone interact. energy: 0.187 local terms energy: -118.182880 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 20.742 (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: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -554.443591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.499668 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.001 local terms energy: -141.363801 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -47.330 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: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -604.289190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.289190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.473667 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.157 local terms energy: -163.784672 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.614 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -599.826848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.826848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044554 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.000 local terms energy: -163.222269 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -589.478015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663850 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.122 local terms energy: -152.033255 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -595.542600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.542600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.880099 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.003 local terms energy: -160.161173 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -586.178014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.178014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248214 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.001 local terms energy: -151.621150 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -51.309 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -574.625204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.770650 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.290 local terms energy: -148.780552 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -564.804945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001409 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.003 local terms energy: -140.556155 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -561.091459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.091459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282676 (E_RNA) where: Base-Base interactions energy: -410.782 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.005 local terms energy: -150.495739 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -456.469113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.469113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.619181 (E_RNA) where: Base-Base interactions energy: -362.092 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.604 local terms energy: -115.923352 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 22.150 (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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -542.695839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.695839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.452876 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.010 local terms energy: -138.786283 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -615.434839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.434839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.607483 (E_RNA) where: Base-Base interactions energy: -452.378 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.002 local terms energy: -163.227561 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.900 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -597.895355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.895355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249163 (E_RNA) where: Base-Base interactions energy: -439.846 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.001 local terms energy: -158.402805 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -591.024855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268024 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.001 local terms energy: -160.669338 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.406 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: 376 Temperature: 1.050000 Total energy: -594.381325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.381325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554249 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.001 local terms energy: -156.737444 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -48.613 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -572.157229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.461419 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.005 local terms energy: -151.214218 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -578.166760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403486 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.003 local terms energy: -144.799236 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -567.875074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.397645 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.028 local terms energy: -151.986460 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.651 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: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -565.250923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734737 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.041 local terms energy: -148.198333 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -547.512056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.512056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.668977 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.003 local terms energy: -134.063351 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -446.871412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.871412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.539773 (E_RNA) where: Base-Base interactions energy: -335.678 where: short stacking energy: -124.114 Base-Backbone interact. energy: -0.209 local terms energy: -132.653405 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 21.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -603.903011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.770705 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.001 local terms energy: -166.521196 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -602.133029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.133029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469809 (E_RNA) where: Base-Base interactions energy: -446.090 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.001 local terms energy: -156.378844 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.530 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: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -590.870613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.044289 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.576 local terms energy: -157.990475 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -51.170 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: 377 Temperature: 1.050000 Total energy: -585.483600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.483600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705322 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.036 local terms energy: -155.687828 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -48.234 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -587.381312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.381312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.974402 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.001 local terms energy: -161.131824 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.315897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.843931 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.001 local terms energy: -149.809978 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -574.953079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115710 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.003 local terms energy: -141.006164 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -553.225993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.225993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.499630 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.001 local terms energy: -139.074232 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -560.500910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.500910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.092507 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.051 local terms energy: -147.841582 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -450.869506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.869506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.949702 (E_RNA) where: Base-Base interactions energy: -350.464 where: short stacking energy: -128.140 Base-Backbone interact. energy: 0.457 local terms energy: -121.942848 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 21.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -606.744004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829128 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.001 local terms energy: -162.705045 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.003 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -607.214434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.214434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312119 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.001 local terms energy: -165.738968 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.715 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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -581.961281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604592 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.457 local terms energy: -149.166111 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.348 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -591.250704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.250704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579779 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.001 local terms energy: -161.659823 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -586.321811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.503339 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.008 local terms energy: -152.235537 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -580.292462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.292462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549926 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.001 local terms energy: -150.471210 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -568.153480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558698 (E_RNA) where: Base-Base interactions energy: -415.288 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.080 local terms energy: -154.416279 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -562.594091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640956 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.005 local terms energy: -141.707891 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.387 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -562.384028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.384028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575383 (E_RNA) where: Base-Base interactions energy: -416.896 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.002 local terms energy: -146.452205 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -442.476425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.476425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.142456 (E_RNA) where: Base-Base interactions energy: -336.101 where: short stacking energy: -129.276 Base-Backbone interact. energy: -0.369 local terms energy: -126.673035 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 20.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -614.670503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.670503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.899747 (E_RNA) where: Base-Base interactions energy: -439.910 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.000 local terms energy: -174.989455 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -599.839956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.839956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871132 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.007 local terms energy: -154.090285 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.061 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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -598.206059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.206059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.224337 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.001 local terms energy: -155.296765 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -590.925495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115491 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.002 local terms energy: -156.341935 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -587.643737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.643737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022700 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.002 local terms energy: -156.529559 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -563.528216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.528216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705349 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.019 local terms energy: -146.233941 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -560.242454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827341 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.016 local terms energy: -148.582149 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -575.383403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729141 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.001 local terms energy: -156.343507 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -562.735888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.990692 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.002 local terms energy: -146.323750 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.291 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: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -441.501241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.501241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.762495 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.489 local terms energy: -117.212252 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 21.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.008892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.008892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210691 (E_RNA) where: Base-Base interactions energy: -445.907 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.000 local terms energy: -159.303397 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.135 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: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -607.490696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.490696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711577 (E_RNA) where: Base-Base interactions energy: -443.355 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.156 local terms energy: -164.335998 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -593.646290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.646290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196260 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.005 local terms energy: -161.997610 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -582.019869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.019869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.355503 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.011 local terms energy: -157.338326 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -589.744438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.744438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087037 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.000 local terms energy: -161.422695 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.694 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: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -563.091267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606023 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.004 local terms energy: -148.255913 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -46.941 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -560.892091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.024688 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.153 local terms energy: -140.203514 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -557.422729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.422729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.789456 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.000 local terms energy: -152.139868 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -564.107342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.549667 (E_RNA) where: Base-Base interactions energy: -419.589 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.007 local terms energy: -144.953497 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -453.580542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.580542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.740373 (E_RNA) where: Base-Base interactions energy: -349.910 where: short stacking energy: -131.348 Base-Backbone interact. energy: 0.616 local terms energy: -126.446105 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 22.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -600.518654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.799905 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.047 local terms energy: -165.784414 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -603.975273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.725824 (E_RNA) where: Base-Base interactions energy: -445.104 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.620921 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.781 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: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -599.745897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.084196 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.004 local terms energy: -163.427635 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -588.503291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.503291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.725864 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.001 local terms energy: -155.101128 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -587.319840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.319840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.658638 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.000 local terms energy: -157.867095 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -573.636946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.636946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915976 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.006 local terms energy: -149.762677 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -562.102238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061883 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.002 local terms energy: -137.348824 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -577.016978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.016978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.200137 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.001 local terms energy: -158.702477 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -557.454098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.454098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.897326 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.000 local terms energy: -142.846373 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -432.299041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.299041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.947423 (E_RNA) where: Base-Base interactions energy: -333.501 where: short stacking energy: -128.796 Base-Backbone interact. energy: 0.723 local terms energy: -122.169561 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 22.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -610.885427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.885427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.041635 (E_RNA) where: Base-Base interactions energy: -446.214 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.002 local terms energy: -164.825342 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -607.069735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.069735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.637632 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.003 local terms energy: -170.771983 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.155 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -592.436006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.436006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.100174 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.003 local terms energy: -158.562178 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -584.304898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.304898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.574429 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.010 local terms energy: -159.308277 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -588.079026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.079026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353116 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.004 local terms energy: -153.674412 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -582.657001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768463 (E_RNA) where: Base-Base interactions energy: -428.772 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.006 local terms energy: -154.748775 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -573.863156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.863156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.037814 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.003 local terms energy: -157.131840 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -554.408311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.408311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.662154 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.004 local terms energy: -149.752632 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -555.754486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.111309 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.001 local terms energy: -136.227193 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -455.863254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.863254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.484601 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -133.629 Base-Backbone interact. energy: -0.527 local terms energy: -132.420958 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 20.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -605.341216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.341216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.548296 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.001 local terms energy: -162.877928 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -51.133 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: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -610.246328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.246328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.575167 (E_RNA) where: Base-Base interactions energy: -451.350 where: short stacking energy: -174.847 Base-Backbone interact. energy: -0.004 local terms energy: -161.180451 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -596.653419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854569 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -176.376 Base-Backbone interact. energy: -0.002 local terms energy: -152.718356 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -592.687353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953171 (E_RNA) where: Base-Base interactions energy: -434.860 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.001 local terms energy: -158.091776 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -51.199 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -579.428450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.428450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.639286 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.293 local terms energy: -158.067859 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -580.218317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370808 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -148.063316 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.664 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: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -578.763900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.763900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381992 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.004 local terms energy: -149.087594 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -565.434725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.434725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603068 (E_RNA) where: Base-Base interactions energy: -412.654 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.009 local terms energy: -152.940572 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -549.683169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.357220 (E_RNA) where: Base-Base interactions energy: -409.342 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.608 local terms energy: -140.407168 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -436.147480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.147480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.291762 (E_RNA) where: Base-Base interactions energy: -335.953 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.118 local terms energy: -122.221126 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 22.144 (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: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -611.095220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.095220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.280764 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.575 local terms energy: -169.937806 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.435929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.700562 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.239 local terms energy: -166.154596 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -597.951898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.321227 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.002 local terms energy: -167.098011 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -599.049694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.049694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.139215 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.001 local terms energy: -157.865973 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -586.391150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.771754 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.001 local terms energy: -157.740324 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.986 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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -570.561578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.143585 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.069 local terms energy: -151.678563 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -576.955132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.955132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119124 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.002 local terms energy: -147.414256 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -562.917569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.917569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758213 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.010 local terms energy: -155.786876 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -49.957 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: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -565.685834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.685834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.462525 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.231 local terms energy: -147.212304 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -449.927650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.927650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.070801 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -132.947 Base-Backbone interact. energy: 0.394 local terms energy: -115.554162 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 20.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -610.177887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.177887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.250029 (E_RNA) where: Base-Base interactions energy: -445.814 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.001 local terms energy: -164.435729 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -51.004 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: 385 Temperature: 0.950000 Total energy: -610.669438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.669438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.862408 (E_RNA) where: Base-Base interactions energy: -446.268 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.003 local terms energy: -164.591385 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -593.203133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.203133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.569818 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.577 local terms energy: -163.485465 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -591.129597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.129597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512752 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.003 local terms energy: -155.104665 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.647 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: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -588.909908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.909908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.010204 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.119 local terms energy: -156.538549 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -569.600586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.600586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821493 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.008 local terms energy: -154.465287 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -571.782759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.782759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631079 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.588 local terms energy: -148.169218 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -556.784711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.784711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.122454 (E_RNA) where: Base-Base interactions energy: -417.309 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.005 local terms energy: -139.808772 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.203 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: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -564.837329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143733 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.166 local terms energy: -155.570171 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -436.733459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.733459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.860989 (E_RNA) where: Base-Base interactions energy: -338.570 where: short stacking energy: -125.615 Base-Backbone interact. energy: 1.718 local terms energy: -121.190582 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 21.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -608.006175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.006175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.306346 (E_RNA) where: Base-Base interactions energy: -446.483 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.001 local terms energy: -161.821579 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.427 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -604.154078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.154078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344881 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.000 local terms energy: -164.188893 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.853 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -588.496708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.496708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755467 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.020 local terms energy: -151.262778 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -49.560 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -588.684262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.684262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135630 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.006 local terms energy: -161.651639 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -590.004697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.004697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163251 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.004 local terms energy: -156.798864 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -587.029491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.029491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129333 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.002 local terms energy: -158.778700 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -579.575710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110768 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.279 local terms energy: -155.014276 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -556.221984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.221984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.856667 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -161.547 Base-Backbone interact. energy: 0.086 local terms energy: -137.537884 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -559.091848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.091848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.769685 (E_RNA) where: Base-Base interactions energy: -404.030 where: short stacking energy: -156.529 Base-Backbone interact. energy: 1.384 local terms energy: -157.123704 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -443.683391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.683391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.711020 (E_RNA) where: Base-Base interactions energy: -362.632 where: short stacking energy: -135.106 Base-Backbone interact. energy: -0.586 local terms energy: -106.492596 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 26.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -608.835962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.835962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.115121 (E_RNA) where: Base-Base interactions energy: -450.761 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.000 local terms energy: -158.353739 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -599.625801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.625801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.922385 (E_RNA) where: Base-Base interactions energy: -433.684 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.002 local terms energy: -166.236620 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.496 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -601.230955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.383492 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.001 local terms energy: -161.705428 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -50.436 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -594.084350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.084350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239344 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -171.035 Base-Backbone interact. energy: 0.146 local terms energy: -150.656004 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -586.911366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.911366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249391 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.002 local terms energy: -150.881967 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -590.712961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.712961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956458 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.003 local terms energy: -157.632107 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -560.641097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950356 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.001 local terms energy: -142.832724 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -581.684355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.359728 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.575 local terms energy: -153.747448 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -543.215176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.215176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.827409 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -153.547 Base-Backbone interact. energy: 1.268 local terms energy: -134.949718 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -44.796 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -464.721230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.721230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.227648 (E_RNA) where: Base-Base interactions energy: -352.068 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.030 local terms energy: -143.085949 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 29.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -603.446428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.446428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519213 (E_RNA) where: Base-Base interactions energy: -436.059 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.003 local terms energy: -167.457575 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.077 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -595.164781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.164781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.343284 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.000 local terms energy: -161.037766 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -596.160890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.160890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.576692 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -178.226 Base-Backbone interact. energy: 0.105 local terms energy: -154.611173 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -595.526713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113943 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.004 local terms energy: -155.688275 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -579.951457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.207597 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.002 local terms energy: -155.456906 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -583.599220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857184 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.000 local terms energy: -153.197627 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -572.376258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919119 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.045 local terms energy: -149.953675 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -573.309000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.309000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.416780 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.004 local terms energy: -148.125552 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.177 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -565.449125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893633 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.005 local terms energy: -143.806300 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -490.154822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.154822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.389143 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.041 local terms energy: -139.766405 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 25.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -605.927459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.927459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.009063 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.001 local terms energy: -163.744408 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -49.313 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -609.160232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.160232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.397142 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.000 local terms energy: -169.527334 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -591.347445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.543005 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.002 local terms energy: -154.370592 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.391 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: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -594.347540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.347540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.417422 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.001 local terms energy: -161.992574 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.785 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: 389 Temperature: 1.100000 Total energy: -582.256546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560534 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.003 local terms energy: -152.502798 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -588.123545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.123545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.798293 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.006 local terms energy: -156.879688 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.818 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: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -574.191662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421602 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.002 local terms energy: -146.010717 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -563.951832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.951832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049149 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.012 local terms energy: -143.552644 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -574.508475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.508475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.809287 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.210 local terms energy: -153.286120 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -491.510051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.510051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.715871 (E_RNA) where: Base-Base interactions energy: -374.345 where: short stacking energy: -144.348 Base-Backbone interact. energy: 1.363 local terms energy: -137.734324 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 19.206 (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: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -615.145978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.145978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.520144 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -174.260 Base-Backbone interact. energy: -0.005 local terms energy: -165.706843 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -597.084270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321262 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.041 local terms energy: -158.540337 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -589.746015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068203 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.042 local terms energy: -153.208182 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -589.726758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.726758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.816103 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.042 local terms energy: -160.856293 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.938 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: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -579.404157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854218 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.212 local terms energy: -152.181638 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -568.443227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.443227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.088711 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.000 local terms energy: -149.143671 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -47.218 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -574.269668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329695 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.003 local terms energy: -155.148120 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.162 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -561.267987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.267987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893182 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.010 local terms energy: -151.550962 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -561.929599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.929599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234382 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.001 local terms energy: -146.278460 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -497.942883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.942883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.596763 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -152.343 Base-Backbone interact. energy: 0.938 local terms energy: -128.495963 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -6.711 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 21.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -608.434323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.434323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.684537 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.002 local terms energy: -163.158672 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -51.562 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -602.405913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.405913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424622 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.575 local terms energy: -160.687186 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -596.607065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.607065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758211 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.005 local terms energy: -155.025262 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.414 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -584.075958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.075958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.384173 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.608 local terms energy: -156.193495 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -579.330578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848547 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.414 local terms energy: -148.402255 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.265 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -576.600303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205207 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.239 local terms energy: -154.643204 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.516 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: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -578.037252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227141 (E_RNA) where: Base-Base interactions energy: -435.100 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.009 local terms energy: -143.118370 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -568.101305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.101305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691066 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.001 local terms energy: -141.854653 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -557.272551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.780783 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.007 local terms energy: -141.605771 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -498.692230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.692230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.416043 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.006 local terms energy: -132.173322 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 21.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -622.148514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.148514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.321277 (E_RNA) where: Base-Base interactions energy: -452.769 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.002 local terms energy: -169.550171 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -51.937 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: 392 Temperature: 0.950000 Total energy: -605.125910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.630870 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.000 local terms energy: -166.065747 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.972 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: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -595.089777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.089777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273649 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.001 local terms energy: -154.504673 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -590.433864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884644 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.013 local terms energy: -149.409721 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -581.695329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132106 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.019 local terms energy: -153.319632 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -567.290634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.545826 (E_RNA) where: Base-Base interactions energy: -424.963 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.036 local terms energy: -142.546973 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -569.146010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.333794 (E_RNA) where: Base-Base interactions energy: -421.651 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.013 local terms energy: -147.949350 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -582.786561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.786561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127853 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.004 local terms energy: -152.274492 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -52.601 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -567.311705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.311705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.469995 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.414 local terms energy: -153.673252 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -51.669 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -483.486610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.486610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944421 (E_RNA) where: Base-Base interactions energy: -379.453 where: short stacking energy: -145.666 Base-Backbone interact. energy: 0.046 local terms energy: -126.537508 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 22.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -606.077581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.077581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.326461 (E_RNA) where: Base-Base interactions energy: -445.555 where: short stacking energy: -175.210 Base-Backbone interact. energy: -0.001 local terms energy: -160.770532 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -52.088 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -603.585870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682751 (E_RNA) where: Base-Base interactions energy: -441.899 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.013 local terms energy: -161.770501 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -594.498608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690657 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.001 local terms energy: -161.396844 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -588.353914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.353914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667074 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.281 local terms energy: -157.037592 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -589.753005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032718 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.001 local terms energy: -157.046933 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -574.661508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.661508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225925 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.564 local terms energy: -153.060059 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -561.003005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053175 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.003 local terms energy: -138.742609 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -48.218 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: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -564.348815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.348815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.738969 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.001 local terms energy: -153.643166 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -572.628453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.193995 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.001 local terms energy: -149.143505 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.715 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: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -475.775050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.775050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.774992 (E_RNA) where: Base-Base interactions energy: -370.036 where: short stacking energy: -138.842 Base-Backbone interact. energy: -0.210 local terms energy: -133.528920 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 28.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.319076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.319076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.456496 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.015 local terms energy: -172.200263 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -611.793152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.793152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.952962 (E_RNA) where: Base-Base interactions energy: -443.979 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.239 local terms energy: -167.735108 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -593.878872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.878872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.401743 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.049 local terms energy: -157.844371 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -600.278268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.278268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.450252 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.000 local terms energy: -163.132922 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -575.842585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322355 (E_RNA) where: Base-Base interactions energy: -418.239 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.002 local terms energy: -158.081548 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -564.036047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.731048 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.006 local terms energy: -144.438976 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -47.964 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: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -578.022999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.424270 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.012 local terms energy: -160.205284 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -561.015766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441851 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.007 local terms energy: -150.083890 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.234 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -544.159776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.159776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.726394 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.006 local terms energy: -131.745597 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -46.101 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -486.888759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.069474 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -152.153 Base-Backbone interact. energy: 0.141 local terms energy: -122.523224 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 27.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -617.046052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.046052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.297434 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.004 local terms energy: -170.055803 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.601 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -601.621243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.621243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.066277 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.290 local terms energy: -165.416321 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -595.367464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442313 (E_RNA) where: Base-Base interactions energy: -443.254 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.002 local terms energy: -152.185556 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -52.413 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -590.979966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198313 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.005 local terms energy: -161.475025 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.827 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -588.123288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.123288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.347481 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.001 local terms energy: -154.348807 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -574.638170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.638170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252414 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.001 local terms energy: -145.099990 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -564.465244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612779 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.009 local terms energy: -140.647916 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -560.029144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.029144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.265301 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.003 local terms energy: -144.223858 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -552.727568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.727568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953551 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.001 local terms energy: -138.806517 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -499.695561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.695561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.727612 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.005 local terms energy: -134.533528 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 27.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -611.249728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.249728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.319747 (E_RNA) where: Base-Base interactions energy: -445.227 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.001 local terms energy: -166.091593 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -601.100414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.682948 (E_RNA) where: Base-Base interactions energy: -439.750 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.001 local terms energy: -161.932133 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.335 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: 396 Temperature: 1.000000 Total energy: -595.713110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.713110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.230501 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.004 local terms energy: -162.752986 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -592.876604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.876604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180134 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.001 local terms energy: -166.771257 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -578.268875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566394 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.000 local terms energy: -159.751407 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -571.071170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.071170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499387 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.009 local terms energy: -142.281282 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -566.868539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603157 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.104 local terms energy: -146.776666 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -553.208443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.719260 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.075 local terms energy: -139.686189 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -48.546 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -550.356579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.356579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.702086 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.002 local terms energy: -141.100200 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -482.473852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.473852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.127888 (E_RNA) where: Base-Base interactions energy: -376.766 where: short stacking energy: -145.191 Base-Backbone interact. energy: -0.139 local terms energy: -128.223292 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 22.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -601.924835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.924835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136067 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.001 local terms energy: -160.406722 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.526502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.526502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.740972 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.003 local terms energy: -162.724200 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -599.563439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.563439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.809883 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.000 local terms energy: -165.722809 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.292 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -598.756438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.756438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.150933 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.000 local terms energy: -165.209985 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -589.257871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.540760 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.001 local terms energy: -153.215009 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -568.374489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.374489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.530923 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.005 local terms energy: -146.051086 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -567.443197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.443197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.568035 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.001 local terms energy: -159.371223 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.254 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: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -566.090971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.374217 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.796 local terms energy: -147.286067 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -51.658 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: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -542.217533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.217533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.631443 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.001 local terms energy: -136.608937 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -46.459 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: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -476.180623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.180623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.298529 (E_RNA) where: Base-Base interactions energy: -357.568 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.417 local terms energy: -140.313978 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 22.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -609.618208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.618208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734147 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.034 local terms energy: -167.427515 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -600.326352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.326352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463709 (E_RNA) where: Base-Base interactions energy: -435.811 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.003 local terms energy: -164.649850 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -592.996225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116710 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.001 local terms energy: -158.336332 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -587.210037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389064 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.001 local terms energy: -152.414352 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -50.006 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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -590.028467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.342492 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.005 local terms energy: -151.466473 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -563.730219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.730219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.219200 (E_RNA) where: Base-Base interactions energy: -419.040 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.593 local terms energy: -144.800063 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -573.667648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.667648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.965806 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.048 local terms energy: -156.342571 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -49.313 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -561.198158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.198158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536659 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.005 local terms energy: -153.144187 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -555.073799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.073799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.728716 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.148 local terms energy: -132.571160 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -46.618 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -482.864376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.462268 (E_RNA) where: Base-Base interactions energy: -368.738 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.004 local terms energy: -133.595056 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 18.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -603.217151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.217151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.435184 (E_RNA) where: Base-Base interactions energy: -441.414 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.035 local terms energy: -162.772514 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -602.749892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845250 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.000 local terms energy: -168.490923 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -53.239 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -603.488501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.527857 (E_RNA) where: Base-Base interactions energy: -443.196 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.001 local terms energy: -160.331268 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -586.672270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904364 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.163 local terms energy: -159.052298 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -578.857657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295836 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.004 local terms energy: -148.510132 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -557.032060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.032060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.701938 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.007 local terms energy: -142.034486 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -45.266 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -564.633750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.633750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836889 (E_RNA) where: Base-Base interactions energy: -416.403 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.002 local terms energy: -148.432437 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -48.586 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -562.435910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097879 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.002 local terms energy: -150.306700 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -49.627 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -552.094175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.094175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.580779 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.372 local terms energy: -140.689863 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -470.946785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.946785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.404102 (E_RNA) where: Base-Base interactions energy: -367.512 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.014 local terms energy: -117.877594 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 14.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -603.270745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.270745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.647692 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.003 local terms energy: -165.565280 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.318 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -607.009783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.229537 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.007 local terms energy: -166.893553 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -594.048164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.048164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.436315 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.001 local terms energy: -165.853361 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.952074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.122377 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.003 local terms energy: -154.191153 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.371 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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -588.936584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.936584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116612 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.000 local terms energy: -158.874247 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.096 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -551.324100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.324100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.690985 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.140 local terms energy: -140.004349 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -564.375151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.375151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274192 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.004 local terms energy: -141.695271 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.499 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -564.864199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117899 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.005 local terms energy: -142.087474 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -48.466 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: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -544.565163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.565163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318163 (E_RNA) where: Base-Base interactions energy: -404.233 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.001 local terms energy: -141.083233 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -485.459585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.459585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.013318 (E_RNA) where: Base-Base interactions energy: -365.440 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.911 local terms energy: -137.662444 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 18.554 (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: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -608.280307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379996 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.001 local terms energy: -165.309751 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -599.466052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.899158 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.045 local terms energy: -161.242550 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -582.628280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737084 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.000 local terms energy: -163.289577 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.062 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -598.449449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.449449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.718712 (E_RNA) where: Base-Base interactions energy: -435.247 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.004 local terms energy: -163.466912 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -49.777 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -590.553370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.553370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876915 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.001 local terms energy: -155.870948 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -49.691 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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -568.999935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.999935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355993 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.991 local terms energy: -147.377892 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -548.228954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.470236 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.679 local terms energy: -145.751319 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -564.553054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.751331 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.003 local terms energy: -139.173424 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.951 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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -538.370220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.370220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438528 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.023 local terms energy: -141.644532 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -485.330772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.330772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.795277 (E_RNA) where: Base-Base interactions energy: -368.903 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.249 local terms energy: -131.089827 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 13.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -599.173863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.295296 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.000 local terms energy: -157.840751 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.636 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -603.938147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123713 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.001 local terms energy: -161.573393 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -589.810842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.810842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189084 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.336 local terms energy: -159.937483 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -592.428384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.751448 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.123 local terms energy: -152.340037 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.401 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -587.779449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.779449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.142084 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.003 local terms energy: -159.211878 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.620 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -564.256901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.315638 (E_RNA) where: Base-Base interactions energy: -415.530 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.003 local terms energy: -148.782380 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -570.310353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.310353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.525918 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.001 local terms energy: -149.001296 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -557.365751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.365751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757634 (E_RNA) where: Base-Base interactions energy: -408.630 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.002 local terms energy: -149.125159 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.514 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -503.942546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.942546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.234944 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.239 local terms energy: -132.284901 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -524.963595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.963595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.666093 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.036 local terms energy: -125.814148 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -601.389026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.389026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.657409 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.240 local terms energy: -162.176446 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -599.231845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604441 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.046 local terms energy: -164.779743 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -585.951613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.951613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070314 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.003 local terms energy: -148.399770 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -588.614775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.614775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045553 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.000 local terms energy: -157.119310 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.768 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -583.311522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.311522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.497243 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.003 local terms energy: -152.330601 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -572.357307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515566 (E_RNA) where: Base-Base interactions energy: -429.642 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.012 local terms energy: -142.861261 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -49.622 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: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -563.406868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.406868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803810 (E_RNA) where: Base-Base interactions energy: -431.619 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.045 local terms energy: -132.139794 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -539.455239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.455239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.989371 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.009 local terms energy: -127.984252 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -505.254740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.254740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.683882 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.746 local terms energy: -142.840138 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 17.429 (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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -531.954257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.954257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.270616 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.595 local terms energy: -139.299986 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -602.735260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.735260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.119622 (E_RNA) where: Base-Base interactions energy: -438.076 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.002 local terms energy: -165.041499 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -51.372 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: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -600.398650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.398650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.778910 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.240 local terms energy: -165.142134 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.761 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.383215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.518688 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.000 local terms energy: -157.949760 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.372961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.372961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579627 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.005 local terms energy: -151.672812 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -578.549611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.681799 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.003 local terms energy: -150.285056 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -588.610019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713263 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.005 local terms energy: -161.669619 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.859 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: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -558.039825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.159016 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.002 local terms energy: -141.100315 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -564.498261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.498261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664379 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.122 local terms energy: -139.690042 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -530.451064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.451064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847868 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.011 local terms energy: -141.728292 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -493.821493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.821493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.528148 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.213 local terms energy: -137.221791 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 12.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -602.697413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.697413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718187 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.001 local terms energy: -162.822558 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -600.751829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.029357 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.000 local terms energy: -165.674026 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.291 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -593.186313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676166 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.002 local terms energy: -158.308759 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.902 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -582.028755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.028755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185988 (E_RNA) where: Base-Base interactions energy: -439.990 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.003 local terms energy: -142.192878 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -582.366089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.366089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.612272 (E_RNA) where: Base-Base interactions energy: -429.935 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.002 local terms energy: -152.675544 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -46.832 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: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -574.375351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.375351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749608 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.290 local terms energy: -147.267058 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -580.673540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.882451 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.001 local terms energy: -156.228994 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -52.349 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -561.728564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129032 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.003 local terms energy: -138.658008 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -534.278285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.278285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.891511 (E_RNA) where: Base-Base interactions energy: -397.317 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.084 local terms energy: -137.490904 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -504.463609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.463609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.642758 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.288 local terms energy: -137.622025 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 13.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -609.295706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.295706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.314396 (E_RNA) where: Base-Base interactions energy: -442.087 where: short stacking energy: -176.741 Base-Backbone interact. energy: -0.001 local terms energy: -167.226552 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -599.743530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.953364 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.002 local terms energy: -161.655472 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -48.407 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -599.307786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.307786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.454360 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.000 local terms energy: -164.930962 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -598.635914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.635914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839855 (E_RNA) where: Base-Base interactions energy: -445.431 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.323 local terms energy: -153.085157 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -53.376 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: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -573.091522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665353 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.013 local terms energy: -154.071942 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -573.643361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.643361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.846912 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.002 local terms energy: -147.032084 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -563.761938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920879 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -160.239 Base-Backbone interact. energy: 0.298 local terms energy: -147.443141 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -572.182991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626507 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.001 local terms energy: -156.580060 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -48.694 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: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -536.693658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.693658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396682 (E_RNA) where: Base-Base interactions energy: -392.131 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.008 local terms energy: -145.258367 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -491.606611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.606611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.824350 (E_RNA) where: Base-Base interactions energy: -367.054 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.023 local terms energy: -139.692030 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 13.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -611.410955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.410955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.627104 (E_RNA) where: Base-Base interactions energy: -443.793 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.000 local terms energy: -167.833760 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -51.398 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -605.374781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.374781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581875 (E_RNA) where: Base-Base interactions energy: -444.008 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.002 local terms energy: -161.571959 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.422 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -589.765519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.765519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.330072 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.239 local terms energy: -164.032614 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.087 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: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -598.587220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.587220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.924838 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.002 local terms energy: -161.949494 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.378 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -592.903174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.903174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096006 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.001 local terms energy: -159.225212 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -51.234 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -591.175288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.175288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.537278 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.001 local terms energy: -163.542588 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -554.268034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.268034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387496 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.001 local terms energy: -139.748270 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -573.686547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.686547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764014 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.081 local terms energy: -145.578988 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -48.859 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: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -544.859313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.859313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.217765 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.171 local terms energy: -139.264832 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.183 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -504.672216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.672216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.443387 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.003 local terms energy: -154.283997 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -608.436391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.436391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906825 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.002 local terms energy: -162.438794 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -604.883961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.883961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.053797 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.011 local terms energy: -165.716096 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.894 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: 408 Temperature: 1.000000 Total energy: -593.168013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.168013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.380562 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -167.533 Base-Backbone interact. energy: 0.169 local terms energy: -159.110902 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -583.776034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925332 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.003 local terms energy: -160.240237 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -50.347 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: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -590.404934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.404934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043222 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.000 local terms energy: -155.474294 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -587.564368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799036 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.126 local terms energy: -159.633260 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -579.847600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.847600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069177 (E_RNA) where: Base-Base interactions energy: -427.756 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.005 local terms energy: -152.307555 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -545.440659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.440659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.070591 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.009 local terms energy: -133.998208 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -554.296979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.296979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.713241 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.002 local terms energy: -152.912162 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -502.537940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.537940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.740255 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.057 local terms energy: -133.900759 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 10.202 (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: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -610.749021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.749021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.905722 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.001 local terms energy: -166.731658 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.342 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -599.267443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.267443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.492015 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.001 local terms energy: -170.120052 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -594.829386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189975 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.002 local terms energy: -157.087712 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -585.832430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.832430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291699 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.015 local terms energy: -161.195817 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -50.907 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -579.435945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.662367 (E_RNA) where: Base-Base interactions energy: -427.430 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.004 local terms energy: -152.227949 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -583.657662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.964277 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.001 local terms energy: -162.292216 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.486 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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -578.903961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.110615 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.001 local terms energy: -155.509663 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -557.825208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.293199 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.032 local terms energy: -143.301838 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -46.455 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -533.167279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.167279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.686538 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.291 local terms energy: -126.071530 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -486.808753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.808753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.388886 (E_RNA) where: Base-Base interactions energy: -368.731 where: short stacking energy: -137.923 Base-Backbone interact. energy: 0.500 local terms energy: -135.946128 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 12.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -613.837496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.837496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.062490 (E_RNA) where: Base-Base interactions energy: -448.525 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.041 local terms energy: -165.496358 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -52.339 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: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -605.573109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.573109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.837391 (E_RNA) where: Base-Base interactions energy: -450.267 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.002 local terms energy: -155.568486 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -593.309239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480102 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.000 local terms energy: -159.267723 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -582.461425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.099626 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.004 local terms energy: -150.595440 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -50.585 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -580.892933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190384 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.006 local terms energy: -152.219107 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -577.363013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443320 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.005 local terms energy: -146.899428 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -578.858877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547355 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.289 local terms energy: -149.692273 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.185 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -554.310128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.310128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429596 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.578 local terms energy: -137.713710 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -550.734930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321104 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.001 local terms energy: -146.240197 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -483.138590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.138590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.242758 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -144.151 Base-Backbone interact. energy: -1.103 local terms energy: -132.817981 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 14.104 (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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -612.919099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.919099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.069741 (E_RNA) where: Base-Base interactions energy: -446.694 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.000 local terms energy: -166.375669 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -53.048 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: 411 Temperature: 0.950000 Total energy: -606.750399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.750399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937845 (E_RNA) where: Base-Base interactions energy: -446.218 where: short stacking energy: -176.849 Base-Backbone interact. energy: -0.001 local terms energy: -160.718818 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -596.735018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.022715 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.001 local terms energy: -160.810027 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.023 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -591.500398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.500398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077819 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.002 local terms energy: -158.793232 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -576.717579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080960 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.004 local terms energy: -142.208184 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -579.646343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.646343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116187 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.003 local terms energy: -147.965784 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -576.032217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.032217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387051 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.001 local terms energy: -152.495997 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.415 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: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -553.348214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.348214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.896376 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.005 local terms energy: -141.693010 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -553.717831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.717831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.848083 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.044 local terms energy: -146.046435 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -50.047 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: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -488.928564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.928564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.904509 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -140.369 Base-Backbone interact. energy: 0.315 local terms energy: -124.350198 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -602.024008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.024008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.642827 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -175.074 Base-Backbone interact. energy: -0.017 local terms energy: -167.630327 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.305 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -607.861098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.861098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029259 (E_RNA) where: Base-Base interactions energy: -441.075 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.000 local terms energy: -166.954204 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.842041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040458 (E_RNA) where: Base-Base interactions energy: -434.770 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.002 local terms energy: -161.268907 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -584.232388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.437600 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.001 local terms energy: -151.589675 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -47.910 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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -586.722850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744349 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.000 local terms energy: -153.321232 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -576.390453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.860979 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.003 local terms energy: -153.192405 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -550.113646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155354 (E_RNA) where: Base-Base interactions energy: -410.526 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.123 local terms energy: -139.506464 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -44.622 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -576.633322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931968 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.000 local terms energy: -162.666165 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -562.865405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.865405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.978363 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.016 local terms energy: -148.952150 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -52.064 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: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -488.991863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.991863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316862 (E_RNA) where: Base-Base interactions energy: -371.235 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.243 local terms energy: -123.838275 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -612.761219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.761219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.228496 (E_RNA) where: Base-Base interactions energy: -451.242 where: short stacking energy: -176.221 Base-Backbone interact. energy: -0.000 local terms energy: -161.985716 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.226 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -604.955450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.955450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.230932 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.001 local terms energy: -166.512452 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -50.694 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -598.437482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.437482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.623746 (E_RNA) where: Base-Base interactions energy: -441.325 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.574 local terms energy: -156.724769 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.998 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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -588.616809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829062 (E_RNA) where: Base-Base interactions energy: -427.524 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.001 local terms energy: -161.304069 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -579.901407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.901407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.988300 (E_RNA) where: Base-Base interactions energy: -432.357 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.002 local terms energy: -147.629802 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -573.787989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.391065 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.001 local terms energy: -147.344023 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -49.822 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -569.871613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.871613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128045 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.001 local terms energy: -144.553333 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -564.157599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.157599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801829 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.006 local terms energy: -150.177604 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -565.161380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.161380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764899 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.002 local terms energy: -148.726033 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -503.176569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.176569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.804262 (E_RNA) where: Base-Base interactions energy: -373.783 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.003 local terms energy: -138.037323 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -605.993013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.993013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.996968 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.000 local terms energy: -160.580702 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -603.628908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.628908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.875638 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.000 local terms energy: -160.276133 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -597.250813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.250813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537429 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.003 local terms energy: -157.564570 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.052 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: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -587.501062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.501062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600699 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.001 local terms energy: -159.934300 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -579.017015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390289 (E_RNA) where: Base-Base interactions energy: -426.584 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.002 local terms energy: -152.804373 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -592.514146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.514146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700372 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.001 local terms energy: -151.891714 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -566.259327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.317043 (E_RNA) where: Base-Base interactions energy: -416.585 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.054 local terms energy: -149.678283 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -50.617 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: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -568.184576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.307030 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.001 local terms energy: -144.164253 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.371 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -566.654279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.654279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924977 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.299 local terms energy: -145.893431 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.045 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -493.266978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.266978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.154758 (E_RNA) where: Base-Base interactions energy: -367.489 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.288 local terms energy: -140.135545 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -604.907449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.907449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.919045 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.002 local terms energy: -164.189620 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -601.192312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.549253 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.005 local terms energy: -161.759484 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -599.341595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.341595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.409283 (E_RNA) where: Base-Base interactions energy: -448.340 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.003 local terms energy: -151.066392 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -51.097 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -593.374733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686500 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.001 local terms energy: -156.041455 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.513 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -584.877829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.877829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.060240 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.000 local terms energy: -144.271513 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -570.655695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.655695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.859245 (E_RNA) where: Base-Base interactions energy: -419.355 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.579 local terms energy: -150.925778 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -568.515761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.515761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.714898 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.001 local terms energy: -150.297188 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -45.807 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -551.573774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.573774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.916249 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.003 local terms energy: -142.271148 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -531.091722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.091722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.537799 (E_RNA) where: Base-Base interactions energy: -401.306 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.006 local terms energy: -130.225133 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -488.464961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.464961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.336820 (E_RNA) where: Base-Base interactions energy: -368.899 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.018 local terms energy: -137.166664 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 14.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -614.819707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.819707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.069946 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -177.640 Base-Backbone interact. energy: -0.164 local terms energy: -169.465766 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.346 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -597.360541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534802 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.010 local terms energy: -162.661366 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.868 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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -589.661411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276855 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.002 local terms energy: -153.703968 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.613 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: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -589.849423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.010039 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.001 local terms energy: -159.436252 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.661 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -585.088267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236917 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.001 local terms energy: -153.287964 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -586.095221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.435565 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.003 local terms energy: -158.263367 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -560.210013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.413410 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.042 local terms energy: -143.130510 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -48.444 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: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -564.673904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.673904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.997243 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.290 local terms energy: -133.235905 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -542.989413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.256769 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.002 local terms energy: -135.558712 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -504.271437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.271437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.063209 (E_RNA) where: Base-Base interactions energy: -376.693 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.001 local terms energy: -139.047047 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -609.538902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.538902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.642871 (E_RNA) where: Base-Base interactions energy: -446.243 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.002 local terms energy: -163.398189 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -51.757 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -595.052544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.117111 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.122 local terms energy: -153.047830 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -590.538140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.538140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986033 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.001 local terms energy: -154.326204 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.103 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -590.289122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.570880 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.001 local terms energy: -160.123909 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.345 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: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -579.988816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160229 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.001 local terms energy: -150.519918 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -585.985969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.985969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507007 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.030 local terms energy: -155.890045 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -559.998892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.563179 (E_RNA) where: Base-Base interactions energy: -409.210 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.001 local terms energy: -151.351886 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -566.095941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.095941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.394040 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.001 local terms energy: -146.242551 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -562.212589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.783029 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.239 local terms energy: -144.397670 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -495.350804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.350804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.374684 (E_RNA) where: Base-Base interactions energy: -375.966 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.014 local terms energy: -129.606303 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -612.729181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.729181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.949909 (E_RNA) where: Base-Base interactions energy: -455.005 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.001 local terms energy: -157.944372 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -588.792404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.792404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.875608 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.043 local terms energy: -164.120690 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -47.839 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -604.677958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.677958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340666 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.157 local terms energy: -167.768799 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -593.474937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.715234 (E_RNA) where: Base-Base interactions energy: -440.648 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.158 local terms energy: -152.909269 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.543 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -580.668860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.668860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.110419 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.002 local terms energy: -155.555684 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -585.707301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827902 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.008 local terms energy: -149.662035 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -569.352503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.352503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.402507 (E_RNA) where: Base-Base interactions energy: -417.894 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.242 local terms energy: -151.267123 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.401 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -563.090153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427089 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.002 local terms energy: -142.439632 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -556.941616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.941616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.681580 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.045 local terms energy: -141.264646 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -52.202 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: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -515.736614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.736614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.405668 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.002 local terms energy: -133.796245 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -601.647431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688616 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.000 local terms energy: -159.244078 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -51.327 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -599.691352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875280 (E_RNA) where: Base-Base interactions energy: -442.846 where: short stacking energy: -174.028 Base-Backbone interact. energy: -0.003 local terms energy: -157.026714 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.181 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -592.555944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.769727 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.000 local terms energy: -165.632065 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -574.796376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.879701 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -165.153 Base-Backbone interact. energy: 1.253 local terms energy: -152.435199 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -585.674174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.674174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111464 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -171.847 Base-Backbone interact. energy: -0.001 local terms energy: -153.854984 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -566.911552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047894 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.239 local terms energy: -143.279731 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -561.263479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.711564 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.002 local terms energy: -155.663347 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.753 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: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -564.563429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.563429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.721088 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.001 local terms energy: -145.112414 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -553.217014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.217014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472092 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.001 local terms energy: -147.440490 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -46.259 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: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -510.346810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.346810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.937531 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.093 local terms energy: -133.040725 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -620.148083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.148083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.443289 (E_RNA) where: Base-Base interactions energy: -448.602 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.003 local terms energy: -171.837944 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -51.981 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -608.581995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.770758 (E_RNA) where: Base-Base interactions energy: -445.344 where: short stacking energy: -175.401 Base-Backbone interact. energy: -0.002 local terms energy: -163.425341 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -50.024 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: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -589.446550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586969 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.042 local terms energy: -160.594510 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -47.918 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: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -581.802752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.870890 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.000 local terms energy: -156.205198 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -589.578991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025669 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.000 local terms energy: -162.610183 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -569.611220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365751 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.001 local terms energy: -150.956874 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -569.218087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.218087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121060 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.184 local terms energy: -145.877421 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -50.084 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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -562.352360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.352360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.654540 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.006 local terms energy: -145.022705 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -553.054964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.577789 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.251 local terms energy: -140.020701 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -528.301355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.301355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.854658 (E_RNA) where: Base-Base interactions energy: -401.729 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.001 local terms energy: -127.125163 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.904803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.365808 (E_RNA) where: Base-Base interactions energy: -445.088 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.001 local terms energy: -167.276987 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -600.842097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.029080 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.001 local terms energy: -167.516774 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -597.841158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.391016 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.574 local terms energy: -170.355773 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -586.918857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.918857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325034 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.004 local terms energy: -156.462310 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -577.395383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603982 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.000 local terms energy: -157.452834 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -576.724434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847183 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.002 local terms energy: -150.993366 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -46.505 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -566.689300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.940662 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.001 local terms energy: -149.131197 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -564.343103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849372 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.011 local terms energy: -149.880872 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.074 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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -542.131647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.131647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730053 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.604 local terms energy: -132.213026 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -46.573 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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -539.117279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.117279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.365569 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.421 local terms energy: -126.877004 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -612.459025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.459025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.633799 (E_RNA) where: Base-Base interactions energy: -447.841 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.001 local terms energy: -164.792144 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -598.535542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.535542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.712304 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.001 local terms energy: -156.664905 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -599.995773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.995773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.111575 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.004 local terms energy: -156.862250 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -590.116545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.116545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357996 (E_RNA) where: Base-Base interactions energy: -439.480 where: short stacking energy: -170.597 Base-Backbone interact. energy: 1.571 local terms energy: -152.449441 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -574.562986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.562986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.896702 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.006 local terms energy: -150.192673 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -572.663198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005909 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.000 local terms energy: -148.630881 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.755430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.755430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.907764 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.012 local terms energy: -152.857237 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -560.254067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.254067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.741438 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.157 local terms energy: -141.038428 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -537.399273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.912001 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.122 local terms energy: -138.261596 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -548.454430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.454430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.700806 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.001 local terms energy: -140.590390 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.058115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.058115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391917 (E_RNA) where: Base-Base interactions energy: -448.462 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.041 local terms energy: -159.889174 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -606.018333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.018333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.085744 (E_RNA) where: Base-Base interactions energy: -449.421 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.000 local terms energy: -156.664036 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -592.675885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764015 (E_RNA) where: Base-Base interactions energy: -436.943 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.044 local terms energy: -155.776634 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -46.251 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -592.818356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028768 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.333 local terms energy: -159.098529 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -567.516007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.516007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790064 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.001 local terms energy: -143.570650 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -580.882513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.882513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.342988 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.000 local terms energy: -155.636421 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -561.533003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.533003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.941119 (E_RNA) where: Base-Base interactions energy: -409.232 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.012 local terms energy: -152.779628 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -545.560919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.560919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.318377 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.295 local terms energy: -132.028280 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -559.288736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.288736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.630305 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.002 local terms energy: -138.597622 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -564.437455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963047 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.005 local terms energy: -148.506960 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -612.920255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.920255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.068738 (E_RNA) where: Base-Base interactions energy: -450.713 where: short stacking energy: -179.776 Base-Backbone interact. energy: -0.008 local terms energy: -162.347833 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.409 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -598.904696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.904696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164524 (E_RNA) where: Base-Base interactions energy: -444.930 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.000 local terms energy: -154.234536 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -601.229216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.229216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.522148 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.098 local terms energy: -169.338188 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -596.093477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.093477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138254 (E_RNA) where: Base-Base interactions energy: -441.937 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.002 local terms energy: -154.198385 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -579.849174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007359 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.000 local terms energy: -152.495396 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.083 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -571.094509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.320128 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.439 local terms energy: -149.121051 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -564.542994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.542994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935415 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.008 local terms energy: -148.870579 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -548.723068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.723068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793361 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.000 local terms energy: -129.409171 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -559.329648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.471355 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.002 local terms energy: -137.683260 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -49.774 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -553.143750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.430548 (E_RNA) where: Base-Base interactions energy: -403.793 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.006 local terms energy: -149.631980 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.013 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -614.102280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.102280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.108431 (E_RNA) where: Base-Base interactions energy: -447.072 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.001 local terms energy: -167.035572 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -51.779 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -601.335937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.335937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418870 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.002 local terms energy: -160.470895 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.909 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -594.189062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.189062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463671 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.002 local terms energy: -166.455664 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -586.849399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.849399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.523696 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.004 local terms energy: -160.882940 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -48.005 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -585.089582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457911 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.000 local terms energy: -149.604851 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -569.977437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.977437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260254 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.048 local terms energy: -146.031148 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -561.406992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737717 (E_RNA) where: Base-Base interactions energy: -426.864 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.577 local terms energy: -134.296566 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -46.930 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -568.771448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184251 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.000 local terms energy: -150.874465 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -543.916243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.916243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.202784 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.320 local terms energy: -121.623340 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -550.810590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.810590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.375576 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.002 local terms energy: -134.283512 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -46.609 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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.795085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100818 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -172.891 Base-Backbone interact. energy: -0.000 local terms energy: -165.961230 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -597.437083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496959 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.575 local terms energy: -157.751410 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -595.467823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072105 (E_RNA) where: Base-Base interactions energy: -435.260 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.000 local terms energy: -160.811701 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -596.013073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348421 (E_RNA) where: Base-Base interactions energy: -437.970 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.001 local terms energy: -158.376954 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.881 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: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -568.164303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.247217 (E_RNA) where: Base-Base interactions energy: -426.225 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.002 local terms energy: -142.020599 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -47.675 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: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -571.367330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682383 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.002 local terms energy: -154.085674 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.516 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -561.942509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.942509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.591689 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.038 local terms energy: -149.970158 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -45.853 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -557.464896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.464896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030991 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -156.933 Base-Backbone interact. energy: 0.644 local terms energy: -143.972615 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -551.254027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.961475 (E_RNA) where: Base-Base interactions energy: -399.779 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.002 local terms energy: -152.180497 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.153 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: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -534.540439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.540439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949945 (E_RNA) where: Base-Base interactions energy: -385.248 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.015 local terms energy: -149.687336 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -47.272 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: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -603.423102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.423102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633935 (E_RNA) where: Base-Base interactions energy: -443.151 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.002 local terms energy: -160.480974 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -605.516897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.611082 (E_RNA) where: Base-Base interactions energy: -452.644 where: short stacking energy: -176.434 Base-Backbone interact. energy: -0.001 local terms energy: -152.966379 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.406 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: 427 Temperature: 1.000000 Total energy: -590.446065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.446065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602809 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.002 local terms energy: -164.829644 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -586.123365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.258684 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.006 local terms energy: -147.658783 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -579.760566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.092612 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.001 local terms energy: -145.413920 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -579.260427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.384871 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.290 local terms energy: -150.683078 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -581.670414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.777422 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.001 local terms energy: -148.169588 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -569.785859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929378 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.002 local terms energy: -145.036706 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -557.030614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775623 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.001 local terms energy: -150.942477 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -533.937547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.937547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244676 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.245 local terms energy: -131.349766 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -44.823 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -615.151254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.151254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.272886 (E_RNA) where: Base-Base interactions energy: -454.032 where: short stacking energy: -176.774 Base-Backbone interact. energy: -0.001 local terms energy: -161.240097 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -49.714 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -601.275646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523917 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.534 local terms energy: -161.202182 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -592.600290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716471 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.006 local terms energy: -156.572777 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -585.715374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.715374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.186616 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.001 local terms energy: -157.771100 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -50.426 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -584.689917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.978639 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.285 local terms energy: -155.779163 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -567.490319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843228 (E_RNA) where: Base-Base interactions energy: -429.757 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.001 local terms energy: -138.287661 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -573.741271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.741271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062124 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.042 local terms energy: -154.850763 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.710 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -558.469244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.945680 (E_RNA) where: Base-Base interactions energy: -407.625 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.004 local terms energy: -151.317010 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -546.594230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.955902 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.057 local terms energy: -142.651244 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -530.282268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.282268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.622801 (E_RNA) where: Base-Base interactions energy: -401.092 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.064 local terms energy: -129.466327 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -613.224173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.224173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.383621 (E_RNA) where: Base-Base interactions energy: -445.793 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.003 local terms energy: -167.587510 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -603.415681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.415681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476865 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.001 local terms energy: -161.994441 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -599.987179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.987179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.079970 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.001 local terms energy: -158.114336 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.581 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -598.081097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.081097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.359197 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.003 local terms energy: -155.197978 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -576.818358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.818358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020222 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.001 local terms energy: -154.497068 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -569.739056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.739056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.992856 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.301 local terms energy: -151.026080 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -571.102813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483075 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.007 local terms energy: -145.897607 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -563.425108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.542878 (E_RNA) where: Base-Base interactions energy: -425.895 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -137.647592 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -49.651 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: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -544.132489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.602325 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.128 local terms energy: -132.907783 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.169 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -548.927353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.927353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.581852 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.018 local terms energy: -144.155646 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -614.843039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.843039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901558 (E_RNA) where: Base-Base interactions energy: -449.121 where: short stacking energy: -175.995 Base-Backbone interact. energy: -0.001 local terms energy: -165.779916 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.297 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: 430 Temperature: 0.950000 Total energy: -601.345548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.345548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720597 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.006 local terms energy: -167.206255 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -595.514268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188659 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.001 local terms energy: -160.403944 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -51.050 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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -595.281170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.281170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450378 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.044 local terms energy: -162.322818 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -580.985181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.985181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.296045 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.001 local terms energy: -147.999900 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -577.489367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.489367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.738198 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -168.550 Base-Backbone interact. energy: 0.571 local terms energy: -145.722177 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -576.217235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.388570 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.280 local terms energy: -148.323699 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.272 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -571.325740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714201 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -148.839892 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -554.469614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.469614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249814 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.122 local terms energy: -139.580231 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -50.867 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: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -536.255859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.255859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.464300 (E_RNA) where: Base-Base interactions energy: -399.976 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.002 local terms energy: -136.487152 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -43.540 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -608.653357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808607 (E_RNA) where: Base-Base interactions energy: -443.153 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.002 local terms energy: -165.907620 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -604.996991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.996991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203422 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.002 local terms energy: -168.358133 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -50.520 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: 431 Temperature: 1.000000 Total energy: -599.159538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.159538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348578 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.048 local terms energy: -168.667346 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -591.764609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037849 (E_RNA) where: Base-Base interactions energy: -441.203 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.002 local terms energy: -152.359699 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -593.114797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403042 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.001 local terms energy: -162.514944 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.150 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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -565.364294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.364294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.890823 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.623 local terms energy: -145.474317 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -49.436 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: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -568.533501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887846 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.416 local terms energy: -146.200776 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -568.173228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.173228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542699 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.581 local terms energy: -152.079493 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -549.460729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.460729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.767997 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.001 local terms energy: -135.836019 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -540.396373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.396373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732260 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.120 local terms energy: -128.294311 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -617.932777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.932777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.123572 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.001 local terms energy: -173.753989 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -604.671626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.671626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248241 (E_RNA) where: Base-Base interactions energy: -449.557 where: short stacking energy: -181.469 Base-Backbone interact. energy: -0.004 local terms energy: -155.687069 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -593.092172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.092172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.210131 (E_RNA) where: Base-Base interactions energy: -444.742 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.025 local terms energy: -148.443552 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.396 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -588.171533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.171533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.377396 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.006 local terms energy: -155.806139 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -593.856039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.856039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.108884 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.002 local terms energy: -152.789882 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.732 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: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -561.569327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.569327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979386 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.446 local terms energy: -134.500109 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -568.378102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.378102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611822 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.001 local terms energy: -154.291350 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -559.596385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.596385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.938370 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.000 local terms energy: -144.472334 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -559.502484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.502484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928960 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.001 local terms energy: -140.692966 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -534.698460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.698460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.073960 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.005 local terms energy: -137.053543 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -43.907 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -613.728295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.728295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.949620 (E_RNA) where: Base-Base interactions energy: -445.765 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.002 local terms energy: -168.183244 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -597.667539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.667539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.736862 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -174.097 Base-Backbone interact. energy: -0.166 local terms energy: -155.499258 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -602.079220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.079220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438525 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.122 local terms energy: -167.412472 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.515 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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -593.229583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.845185 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.591 local terms energy: -166.300247 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.805 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -586.680154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952354 (E_RNA) where: Base-Base interactions energy: -431.505 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.122 local terms energy: -156.342160 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -576.384540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.834775 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.016 local terms energy: -151.475380 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -559.442199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.442199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.674891 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.000 local terms energy: -132.511424 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -551.253053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.253053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529031 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.018 local terms energy: -151.429812 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -46.409 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -557.610794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050374 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.212 local terms energy: -135.248256 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -550.395016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.395016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.929664 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -159.811 Base-Backbone interact. energy: 0.147 local terms energy: -143.633249 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -611.004229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.004229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.039876 (E_RNA) where: Base-Base interactions energy: -444.448 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.006 local terms energy: -166.584960 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -601.909031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.909031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.068570 (E_RNA) where: Base-Base interactions energy: -445.940 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.000 local terms energy: -156.128603 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.006 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: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -602.600207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.868793 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.000 local terms energy: -164.023822 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -601.836398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.836398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996715 (E_RNA) where: Base-Base interactions energy: -438.422 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.125 local terms energy: -163.449515 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -575.872193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.872193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.422748 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.124 local terms energy: -152.293657 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -49.371 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: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -570.778152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.778152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033600 (E_RNA) where: Base-Base interactions energy: -424.618 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.002 local terms energy: -146.726828 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -569.803370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.803370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938647 (E_RNA) where: Base-Base interactions energy: -436.882 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.001 local terms energy: -133.054824 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -556.009381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443339 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.044 local terms energy: -139.392474 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -544.683724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.683724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.665851 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -155.132 Base-Backbone interact. energy: 0.481 local terms energy: -139.903815 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -558.688389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.688389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.367513 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.012 local terms energy: -140.772496 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.541 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -606.543103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.543103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.659531 (E_RNA) where: Base-Base interactions energy: -445.843 where: short stacking energy: -174.809 Base-Backbone interact. energy: -0.001 local terms energy: -160.816119 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.664 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: 435 Temperature: 0.950000 Total energy: -602.391020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.559293 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.009 local terms energy: -165.557586 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -605.666229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.666229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.060904 (E_RNA) where: Base-Base interactions energy: -444.447 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.002 local terms energy: -161.611589 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -595.430043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.430043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543708 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.013 local terms energy: -161.613214 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -582.126436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.202577 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.001 local terms energy: -154.098525 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -575.232246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.232246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381977 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.003 local terms energy: -151.553028 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -561.361281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.361281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895168 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.003 local terms energy: -148.650090 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -559.402417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.402417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731731 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.004 local terms energy: -145.084995 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -552.645686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125721 (E_RNA) where: Base-Base interactions energy: -407.715 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.011 local terms energy: -145.399661 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -542.285199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.204145 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.028 local terms energy: -148.572200 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -614.208639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.208639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.294585 (E_RNA) where: Base-Base interactions energy: -444.016 where: short stacking energy: -173.929 Base-Backbone interact. energy: -0.333 local terms energy: -169.945607 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -50.382 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -605.319915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.826762 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.002 local terms energy: -173.667304 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.008 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -595.447147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.447147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591086 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.003 local terms energy: -160.431879 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.344 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -599.154388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376551 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.000 local terms energy: -160.580000 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.779 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -572.856807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.856807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.164830 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.126 local terms energy: -145.414560 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -575.635733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918945 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.280 local terms energy: -151.552121 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -556.728900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.015222 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.000 local terms energy: -142.373478 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -556.388628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724728 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.001 local terms energy: -142.263487 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -49.060 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -549.447797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952965 (E_RNA) where: Base-Base interactions energy: -412.785 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.002 local terms energy: -137.165801 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -551.569398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.569398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.165925 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.004 local terms energy: -147.916519 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -614.404152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.404152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.436574 (E_RNA) where: Base-Base interactions energy: -449.027 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.000 local terms energy: -165.409414 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -599.796331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.973406 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.001 local terms energy: -160.615632 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -595.461868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856272 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.001 local terms energy: -161.267838 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -50.524 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -595.692268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794634 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.085515 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -50.923 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -584.604972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.163492 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.010 local terms energy: -165.108989 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -48.450 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -576.101826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.101826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420886 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.214 local terms energy: -148.888968 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -555.390531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.390531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.089186 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.011 local terms energy: -144.665095 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -556.255121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.655712 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.005 local terms energy: -150.419646 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -551.786319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.786319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.021441 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.003 local terms energy: -135.574750 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -49.879 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -541.061299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.061299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.224109 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.581 local terms energy: -129.920894 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -604.369269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531459 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.000 local terms energy: -168.637688 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -599.760886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.030288 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.002 local terms energy: -161.141380 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.283 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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -597.446896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.806806 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.001 local terms energy: -165.580963 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -48.819 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -587.562515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.792601 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.005 local terms energy: -152.650476 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -48.839 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: 438 Temperature: 1.100000 Total energy: -581.747511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233500 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.001 local terms energy: -153.179656 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.212 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: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -568.844842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.844842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.128590 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.004 local terms energy: -152.096074 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -582.705917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238839 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.010 local terms energy: -145.820257 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -553.198607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.198607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476073 (E_RNA) where: Base-Base interactions energy: -406.241 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.001 local terms energy: -147.233950 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -46.236 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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -570.210173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.210173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424868 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.000 local terms energy: -146.685784 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -532.512159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.512159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.648910 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.016 local terms energy: -133.582105 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -45.600 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -603.135418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.166048 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.002 local terms energy: -159.981897 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -602.953864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.953864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.105081 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.001 local terms energy: -164.002721 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -601.683509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.683509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.952731 (E_RNA) where: Base-Base interactions energy: -443.316 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.002 local terms energy: -158.635136 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -595.892256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469301 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.011 local terms energy: -161.424383 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -588.500964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702315 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.002 local terms energy: -157.997322 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -584.192907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.688041 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.002 local terms energy: -161.254277 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -560.955599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.955599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.314240 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.097 local terms energy: -146.083878 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -48.293 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: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -569.833431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.833431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107596 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.003 local terms energy: -144.268849 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -560.540600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.029787 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.041 local terms energy: -154.273361 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -534.818657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.818657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.630174 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.010 local terms energy: -139.540756 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -611.111419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.111419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.213983 (E_RNA) where: Base-Base interactions energy: -450.889 where: short stacking energy: -176.679 Base-Backbone interact. energy: -0.001 local terms energy: -160.324457 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.624 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -603.926942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.058435 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.001 local terms energy: -161.695260 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -48.499 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: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -603.881781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.039293 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.000 local terms energy: -162.597550 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -52.063 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -583.895705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.895705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434444 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.826 local terms energy: -147.390001 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -47.398 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -576.976288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.976288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.224323 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.030 local terms energy: -151.120165 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.937 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: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -575.109423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.109423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479713 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.003 local terms energy: -143.843258 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.995 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: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -564.141225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341821 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.002 local terms energy: -139.475921 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -559.577162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.577162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.702066 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -158.394 Base-Backbone interact. energy: 1.095 local terms energy: -142.966581 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -49.313 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -538.625487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.625487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.059228 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.212 local terms energy: -133.685862 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -518.436556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.436556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.865146 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.157 local terms energy: -127.948923 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.349381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.349381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.842064 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.001 local terms energy: -161.027491 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.582 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: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -611.223062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.223062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.514523 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.001 local terms energy: -169.559799 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -593.666237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.666237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805589 (E_RNA) where: Base-Base interactions energy: -432.943 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.002 local terms energy: -160.860514 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -51.875 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: 441 Temperature: 1.050000 Total energy: -599.201678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.201678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.581648 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.064 local terms energy: -163.613081 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -574.227987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.227987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715088 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.001 local terms energy: -146.101664 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -582.802626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200008 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.123 local terms energy: -156.110031 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -569.840976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.840976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.188709 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.001 local terms energy: -149.975018 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -553.587116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.587116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283968 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.005 local terms energy: -139.664009 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -551.509263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.509263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.704886 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -152.940 Base-Backbone interact. energy: 0.181 local terms energy: -143.430148 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -548.247084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.247084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384397 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.002 local terms energy: -132.691870 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -44.851 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: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -616.961333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.961333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.997832 (E_RNA) where: Base-Base interactions energy: -448.913 where: short stacking energy: -176.607 Base-Backbone interact. energy: -0.002 local terms energy: -168.083053 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -610.465035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.465035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914003 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -176.470 Base-Backbone interact. energy: -0.239 local terms energy: -163.698269 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -51.051 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -592.732902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811752 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.000 local terms energy: -166.092920 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -582.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.260302 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -168.744 Base-Backbone interact. energy: 2.031 local terms energy: -155.641383 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.528 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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -582.076386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597202 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.001 local terms energy: -153.849196 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -576.419203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052598 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.593 local terms energy: -151.778519 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -566.601551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.601551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.829641 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.009 local terms energy: -146.580451 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -560.593059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.593059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787149 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.002 local terms energy: -143.290852 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -552.135787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.135787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494662 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.032 local terms energy: -131.863011 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -534.384607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.384607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.663164 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.001 local terms energy: -122.142286 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -611.005460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.005460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.349591 (E_RNA) where: Base-Base interactions energy: -445.757 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.002 local terms energy: -165.591203 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -595.874123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.874123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273084 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.001 local terms energy: -158.868123 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -605.619632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.903993 (E_RNA) where: Base-Base interactions energy: -440.633 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.003 local terms energy: -165.268217 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -51.419 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: 443 Temperature: 1.050000 Total energy: -592.524062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.693329 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.003 local terms energy: -161.383800 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -586.973685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.973685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785339 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.001 local terms energy: -165.764783 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -585.473204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654623 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.002 local terms energy: -149.695091 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -577.407794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607490 (E_RNA) where: Base-Base interactions energy: -429.611 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.036 local terms energy: -147.960129 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -561.470836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.470836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932228 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.009 local terms energy: -142.122133 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -554.256053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.256053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.618670 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.159 local terms energy: -150.741966 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -543.337283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.455293 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.003 local terms energy: -130.814973 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -602.325357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.325357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.478636 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.044 local terms energy: -163.361845 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -608.584739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.584739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.807629 (E_RNA) where: Base-Base interactions energy: -442.789 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.001 local terms energy: -166.018093 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -596.870168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.870168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349663 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.041 local terms energy: -167.042851 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -590.324314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.324314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646063 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -165.137 Base-Backbone interact. energy: 0.619 local terms energy: -163.993985 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -577.596973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.596973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.914643 (E_RNA) where: Base-Base interactions energy: -424.323 where: short stacking energy: -165.227 Base-Backbone interact. energy: 0.099 local terms energy: -153.689812 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -586.831743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.831743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919922 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.000 local terms energy: -157.826917 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -572.134286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222078 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.000 local terms energy: -146.230433 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.457 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: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -565.767564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.767564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.325784 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.002 local terms energy: -149.865383 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -46.755 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: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -552.378219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.378219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010826 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.001 local terms energy: -143.791380 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -545.250778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.250778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.739466 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.043 local terms energy: -138.804566 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.535 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: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -608.775004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.775004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.976532 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.002 local terms energy: -164.871435 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.122 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: 445 Temperature: 0.950000 Total energy: -607.969410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.969410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.101115 (E_RNA) where: Base-Base interactions energy: -442.879 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.000 local terms energy: -165.221205 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -53.350 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: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -608.891069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.891069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.058903 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.630 local terms energy: -167.609123 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -50.202 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -586.569295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.569295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.692071 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.012 local terms energy: -158.793717 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -51.578 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: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -578.401551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848417 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.004 local terms energy: -155.060390 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -579.914230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298303 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.008 local terms energy: -144.811053 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -567.685664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.685664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729419 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.001 local terms energy: -138.701535 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.087 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: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -556.774365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.774365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075633 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.001 local terms energy: -137.523332 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -562.052115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.052115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.131806 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.002 local terms energy: -142.606220 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -561.736747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811489 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.003 local terms energy: -142.896996 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -612.024439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.024439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.262664 (E_RNA) where: Base-Base interactions energy: -443.080 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.000 local terms energy: -169.182285 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.442 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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -606.463693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.463693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739537 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -173.517 Base-Backbone interact. energy: -0.001 local terms energy: -166.541407 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -52.867 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: 446 Temperature: 1.000000 Total energy: -599.233223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.233223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608132 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.002 local terms energy: -162.458428 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -594.422624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.806035 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.003 local terms energy: -169.396552 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -52.746 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -584.666504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.666504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947384 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.262 local terms energy: -152.685469 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -574.143523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.143523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346488 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -147.069799 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -572.115102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.115102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.690073 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.017 local terms energy: -156.473308 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -562.891654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026003 (E_RNA) where: Base-Base interactions energy: -412.450 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.588 local terms energy: -149.988081 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -554.138061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.413169 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.123 local terms energy: -151.943660 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.341 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -542.758003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.758003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.305775 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.003 local terms energy: -131.862618 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -46.153 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -602.019174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.550476 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.001 local terms energy: -163.066729 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.668 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: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -604.298603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.298603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436181 (E_RNA) where: Base-Base interactions energy: -433.468 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.001 local terms energy: -171.898626 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -599.798457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833739 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.125 local terms energy: -164.028651 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -583.463373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.463373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.698068 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.008 local terms energy: -154.854936 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -45.789 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: 447 Temperature: 1.100000 Total energy: -596.188256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.533358 (E_RNA) where: Base-Base interactions energy: -440.208 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.004 local terms energy: -156.321485 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -571.660119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.995528 (E_RNA) where: Base-Base interactions energy: -415.682 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.002 local terms energy: -156.311942 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.595 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: 447 Temperature: 1.200000 Total energy: -567.504951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.504951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644392 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.044 local terms energy: -143.395804 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -566.146321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502594 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -156.550 Base-Backbone interact. energy: 0.642 local terms energy: -147.028528 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -47.732 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -559.076611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.076611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.867518 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.004 local terms energy: -138.682860 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -539.779897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.779897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289707 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.004 local terms energy: -129.901336 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -603.590166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.590166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.979649 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.003 local terms energy: -164.920246 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -606.250825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.250825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521377 (E_RNA) where: Base-Base interactions energy: -438.374 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.005 local terms energy: -168.142913 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -596.836978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967245 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -165.792 Base-Backbone interact. energy: 0.411 local terms energy: -162.767893 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -49.958 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -583.656092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834151 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.277 local terms energy: -153.464390 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -578.616710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.818243 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.004 local terms energy: -150.127561 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -50.657 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -575.631831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.631831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000499 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.004 local terms energy: -145.251564 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -49.601 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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -562.389897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.550198 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -148.185 Base-Backbone interact. energy: 1.866 local terms energy: -155.942546 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -555.146080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.146080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.694103 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.121 local terms energy: -153.283846 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -561.638709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.638709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.849054 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.289 local terms energy: -147.805527 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -551.131599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529534 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.041 local terms energy: -139.108537 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -599.941444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.941444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.274827 (E_RNA) where: Base-Base interactions energy: -441.591 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.000 local terms energy: -159.167803 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -604.700055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.700055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141444 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.001 local terms energy: -162.187144 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -599.139103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.139103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.206008 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.002 local terms energy: -158.282227 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -592.699659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110493 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.004 local terms energy: -151.428717 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -580.439398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.739857 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.001 local terms energy: -146.466715 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -48.815 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -579.936492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.936492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166216 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.001 local terms energy: -153.629185 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -569.854582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218035 (E_RNA) where: Base-Base interactions energy: -417.370 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.007 local terms energy: -152.841471 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -568.673898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.019974 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -162.145 Base-Backbone interact. energy: 0.458 local terms energy: -144.214723 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -554.270749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.270749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.507533 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.002 local terms energy: -138.549239 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -556.449872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946176 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.003 local terms energy: -134.316145 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -47.710 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: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -611.559120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.559120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.807527 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.008 local terms energy: -167.972016 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -592.611914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.611914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.968522 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.001 local terms energy: -157.708818 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -598.179201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.923148 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.001 local terms energy: -163.703711 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -50.628 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -585.449002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.449002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872343 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.043 local terms energy: -158.560617 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -590.819979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250108 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.001 local terms energy: -159.563008 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -586.638761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.638761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492679 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.005 local terms energy: -162.311325 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -573.155582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.155582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.881495 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.474 local terms energy: -151.812774 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -564.130339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.130339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574937 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.637 local terms energy: -151.643865 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -558.858930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.858930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057339 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.002 local terms energy: -139.907547 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -50.622 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: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -544.915313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.915313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.881105 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.005 local terms energy: -132.486343 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -619.267025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.267025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.391341 (E_RNA) where: Base-Base interactions energy: -450.121 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.004 local terms energy: -169.266902 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.120 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -605.758393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.758393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.022736 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.000 local terms energy: -168.018261 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -594.997649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.997649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.396671 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.001 local terms energy: -159.041089 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -580.659236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891241 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.002 local terms energy: -152.986737 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -581.370442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717898 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.264 local terms energy: -146.375756 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -571.743054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071522 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.159 local terms energy: -144.770151 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -573.718592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.718592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075210 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.025 local terms energy: -152.542744 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -572.300629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052388 (E_RNA) where: Base-Base interactions energy: -415.469 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.414 local terms energy: -157.170110 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.707 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: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -556.357292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.700638 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.001 local terms energy: -138.625165 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -549.335110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.335110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.568118 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.001 local terms energy: -139.714292 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -605.755653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.755653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.893866 (E_RNA) where: Base-Base interactions energy: -448.643 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.001 local terms energy: -157.249471 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -604.607604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961465 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.000 local terms energy: -173.025035 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -586.069573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279530 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.001 local terms energy: -162.299397 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -588.232946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658394 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.448 local terms energy: -157.305909 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -48.079 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -589.323001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.323001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.477894 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.045 local terms energy: -157.192569 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.827 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: 452 Temperature: 1.150000 Total energy: -583.394266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.606015 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.000 local terms energy: -152.212262 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -560.764539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.764539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.204749 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.005 local terms energy: -149.129857 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -564.511296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794063 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.004 local terms energy: -140.775212 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.432 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: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -546.522363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.522363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132750 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.009 local terms energy: -140.625392 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -546.673757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.146102 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.279 local terms energy: -141.158348 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -608.353562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.353562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.580225 (E_RNA) where: Base-Base interactions energy: -441.381 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.000 local terms energy: -167.198475 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -52.535 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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -600.934252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.934252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342109 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.002 local terms energy: -157.045326 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -584.388410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.388410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837284 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.001 local terms energy: -145.504317 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -49.154 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -587.157536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366567 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.002 local terms energy: -154.870326 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -51.525 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: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -579.735441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167946 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.001 local terms energy: -146.975825 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -586.678768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958069 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.001 local terms energy: -164.340321 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -565.527586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.527586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.757145 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.001 local terms energy: -137.478379 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -549.710858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.539422 (E_RNA) where: Base-Base interactions energy: -404.876 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.575 local terms energy: -145.088046 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -45.681 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -547.759721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.759721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950103 (E_RNA) where: Base-Base interactions energy: -406.701 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.018 local terms energy: -141.231868 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -530.808047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.808047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482775 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.210 local terms energy: -131.445950 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -611.239668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.239668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414114 (E_RNA) where: Base-Base interactions energy: -454.954 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.003 local terms energy: -156.456535 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -608.297317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.297317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.619376 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.043 local terms energy: -168.285923 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -593.267054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.363218 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.043 local terms energy: -163.421016 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -576.876673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102378 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.004 local terms energy: -145.330382 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -576.270300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429406 (E_RNA) where: Base-Base interactions energy: -425.678 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.001 local terms energy: -150.750158 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -580.709179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.791909 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.001 local terms energy: -148.670372 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -562.923003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140809 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.001 local terms energy: -147.074266 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -563.091031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300640 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.006 local terms energy: -151.294269 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.319 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -553.078242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.078242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.707421 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.007 local terms energy: -145.351799 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -543.260311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.260311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.864767 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.007 local terms energy: -126.683106 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -618.185820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.185820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.224740 (E_RNA) where: Base-Base interactions energy: -445.453 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.003 local terms energy: -172.768245 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -51.046 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -594.829473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.914520 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.001 local terms energy: -153.617341 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -600.043267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.043267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341930 (E_RNA) where: Base-Base interactions energy: -442.489 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.239 local terms energy: -158.035821 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -594.723483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275883 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.025 local terms energy: -163.474810 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -574.988884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.988884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149111 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.239 local terms energy: -147.865954 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -574.193596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.524596 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.005 local terms energy: -153.804023 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -568.016883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316619 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.001 local terms energy: -149.049323 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -47.760 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: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -561.941586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.941586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.242803 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.290 local terms energy: -146.881071 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -561.977345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.977345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.057005 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.001 local terms energy: -150.012369 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -539.812632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.812632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.079511 (E_RNA) where: Base-Base interactions energy: -407.213 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.007 local terms energy: -132.859053 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -47.076 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: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -609.235648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630121 (E_RNA) where: Base-Base interactions energy: -445.290 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.002 local terms energy: -164.338246 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -49.450 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -602.211788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.211788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303550 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.001 local terms energy: -159.790264 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -599.734001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945522 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.005 local terms energy: -168.513366 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.697 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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -597.822300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.928921 (E_RNA) where: Base-Base interactions energy: -435.951 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.009 local terms energy: -161.969104 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -582.379945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621787 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.158 local terms energy: -153.395038 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -568.249394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.249394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.524019 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.000 local terms energy: -149.192107 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.488 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: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -578.926811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.156936 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.001 local terms energy: -157.671389 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -568.659191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780297 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.001 local terms energy: -143.299664 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -47.607 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -540.117424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.117424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.375178 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -155.660 Base-Backbone interact. energy: 0.193 local terms energy: -135.400304 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -554.891152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.612463 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.333 local terms energy: -141.528787 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -616.557585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.557585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.601575 (E_RNA) where: Base-Base interactions energy: -449.684 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.001 local terms energy: -166.917368 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -51.901 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -609.948511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.948511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.115958 (E_RNA) where: Base-Base interactions energy: -438.519 where: short stacking energy: -170.314 Base-Backbone interact. energy: 0.167 local terms energy: -171.763461 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -51.834 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -596.292147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.745250 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.280 local terms energy: -158.209380 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -586.340964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667321 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.123 local terms energy: -164.252963 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -583.414181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.458818 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.003 local terms energy: -155.354912 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -574.451822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.451822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294159 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.006 local terms energy: -149.879243 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -48.217 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: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -575.805872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041680 (E_RNA) where: Base-Base interactions energy: -430.172 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.001 local terms energy: -145.868657 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.852 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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -557.554635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.554635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898558 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.123 local terms energy: -140.581102 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -556.734149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.734149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.348617 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.004 local terms energy: -141.751422 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -546.761830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.761830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.165691 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.338 local terms energy: -146.750438 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -49.270 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -612.393668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.393668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.727925 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.244 local terms energy: -172.872187 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -600.628853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.628853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.788771 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.001 local terms energy: -168.156259 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.500 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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -602.262472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.262472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.481000 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.034 local terms energy: -158.656873 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -583.020386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.020386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200327 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.010 local terms energy: -141.883083 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -582.432066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530936 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.029 local terms energy: -159.963728 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -576.644049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.644049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772570 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.002 local terms energy: -151.345532 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -574.044604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.044604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.080597 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.002 local terms energy: -158.383959 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -570.024538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.285665 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.001 local terms energy: -140.048111 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -50.245 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: 458 Temperature: 1.300000 Total energy: -539.069621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.069621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376091 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.014 local terms energy: -132.534685 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -551.254221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.452086 (E_RNA) where: Base-Base interactions energy: -407.733 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.002 local terms energy: -145.063886 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -610.907940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.907940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049324 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.002 local terms energy: -169.313973 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -52.756 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: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -603.519201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.519201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674763 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.003 local terms energy: -163.601465 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -50.723 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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -599.184015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393204 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.046 local terms energy: -160.502557 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.593 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: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -594.218980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.218980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463944 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.000 local terms energy: -153.880991 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -582.819008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051145 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.009 local terms energy: -149.692781 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -45.785 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: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -577.721191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246974 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.578 local terms energy: -149.017726 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -572.172070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.172070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347258 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.172 local terms energy: -152.350160 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -536.704223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.214972 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.552 local terms energy: -128.962973 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -43.096 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: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -549.566378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.566378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722872 (E_RNA) where: Base-Base interactions energy: -409.244 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.367 local terms energy: -140.111748 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -46.666 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -543.587675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.587675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.916386 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.007 local terms energy: -144.337992 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -609.387403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.387403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.748663 (E_RNA) where: Base-Base interactions energy: -439.754 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.007 local terms energy: -169.987775 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -606.571869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.571869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685181 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.000 local terms energy: -166.819583 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -51.333 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -597.441659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.595246 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.122 local terms energy: -163.996469 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -595.386322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.481336 (E_RNA) where: Base-Base interactions energy: -428.128 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.007 local terms energy: -167.346903 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.139 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -584.072751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424327 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.044 local terms energy: -156.973945 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -585.750535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.039350 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.000 local terms energy: -159.501831 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -576.222249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.741097 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.042 local terms energy: -154.466019 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -558.883270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.883270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.764949 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.005 local terms energy: -140.598378 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -557.822054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.822054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999485 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.003 local terms energy: -153.608423 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -44.373 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: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -545.410742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.014033 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.001 local terms energy: -151.144042 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -610.767384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.767384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.923317 (E_RNA) where: Base-Base interactions energy: -448.260 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.001 local terms energy: -162.661673 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -601.332109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.332109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.470279 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.574 local terms energy: -164.018241 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.709 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -598.575663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.575663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.870706 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.001 local terms energy: -157.803030 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.343 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: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -590.856638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.856638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124507 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.001 local terms energy: -160.348882 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -574.060541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491115 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -154.379 Base-Backbone interact. energy: 0.139 local terms energy: -157.858314 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -590.751400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.751400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822024 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.003 local terms energy: -156.037189 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -572.369081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.586170 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.001 local terms energy: -146.742494 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -565.153323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.153323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.671706 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.003 local terms energy: -137.734414 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -541.624901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.624901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.028980 (E_RNA) where: Base-Base interactions energy: -401.384 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.113 local terms energy: -140.531986 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -540.360588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.360588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.003858 (E_RNA) where: Base-Base interactions energy: -405.243 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.001 local terms energy: -135.760804 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -608.131207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.131207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.225560 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.002 local terms energy: -163.188017 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -48.537 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: 462 Temperature: 0.950000 Total energy: -604.820240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.820240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974465 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.001 local terms energy: -161.408497 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -595.347210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450053 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.001 local terms energy: -156.162272 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -47.705 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -580.987086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.987086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.538779 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.159 local terms energy: -159.186630 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -589.426128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033882 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.006 local terms energy: -152.274755 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -570.557998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778735 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.041 local terms energy: -146.437617 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -573.000046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099186 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -165.628 Base-Backbone interact. energy: 0.423 local terms energy: -146.569485 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -563.801239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170138 (E_RNA) where: Base-Base interactions energy: -417.323 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.014 local terms energy: -146.833626 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -561.606489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.894661 (E_RNA) where: Base-Base interactions energy: -411.733 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.008 local terms energy: -150.153873 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -550.627657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.627657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.030986 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.213 local terms energy: -142.095506 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -44.776 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: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -606.705289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.705289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.910637 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.588 local terms energy: -165.429131 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -50.306 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -598.208569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.447442 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.003 local terms energy: -163.047466 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -598.720617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.863484 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.415 local terms energy: -167.242356 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -589.426755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.591088 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.004 local terms energy: -155.281446 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -51.050 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -572.475024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.475024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882194 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.013 local terms energy: -146.347229 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -572.272824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.718838 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -164.630 Base-Backbone interact. energy: 0.376 local terms energy: -150.402064 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -564.701882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.701882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940921 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.002 local terms energy: -150.822850 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -555.093439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.532332 (E_RNA) where: Base-Base interactions energy: -405.849 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.003 local terms energy: -149.680784 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -560.578886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.578886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.740932 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.001 local terms energy: -152.649563 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.146 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: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -541.184362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.184362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.804199 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.165 local terms energy: -137.365944 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -605.540080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.570468 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.001 local terms energy: -160.771637 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -607.439951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.439951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.684225 (E_RNA) where: Base-Base interactions energy: -441.726 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.004 local terms energy: -165.954684 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.337 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: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -601.308427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.308427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680022 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.013 local terms energy: -165.260853 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -581.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.341821 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -167.069 Base-Backbone interact. energy: 0.158 local terms energy: -147.506698 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -591.929206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621304 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.007 local terms energy: -167.310312 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -583.230063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.304119 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.001 local terms energy: -155.091459 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.977 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: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -561.209604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.209604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.660825 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.575 local terms energy: -146.537767 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -45.651 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -562.107937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.107937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.140864 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.002 local terms energy: -144.408302 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -49.146 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: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -549.026552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.026552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441862 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -145.879 Base-Backbone interact. energy: 0.396 local terms energy: -145.961179 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -541.267842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.267842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.710809 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.589 local terms energy: -138.635217 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -606.044219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.044219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.184019 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.020 local terms energy: -165.882192 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -47.574 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -605.595084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.595084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.694272 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.000 local terms energy: -167.433051 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -600.253342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.725349 (E_RNA) where: Base-Base interactions energy: -441.133 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.046 local terms energy: -159.545887 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -590.817503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.817503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235405 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.733 local terms energy: -156.353141 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.105 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -583.907909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.907909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.149142 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.003 local terms energy: -147.903101 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -575.142896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431114 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.002 local terms energy: -144.576936 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -559.611726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.046503 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.001 local terms energy: -150.423505 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -47.268 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: 465 Temperature: 1.250000 Total energy: -559.939104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.939104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021940 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.004 local terms energy: -133.511107 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.355 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: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -549.484476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.229325 (E_RNA) where: Base-Base interactions energy: -410.804 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.003 local terms energy: -139.422510 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -548.471296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788899 (E_RNA) where: Base-Base interactions energy: -411.454 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.416 local terms energy: -136.980699 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -612.168512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.168512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.253745 (E_RNA) where: Base-Base interactions energy: -445.401 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.003 local terms energy: -166.850175 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -602.348980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.709567 (E_RNA) where: Base-Base interactions energy: -438.266 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.001 local terms energy: -164.442601 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -49.919 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -591.837391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928035 (E_RNA) where: Base-Base interactions energy: -444.182 where: short stacking energy: -174.110 Base-Backbone interact. energy: -0.005 local terms energy: -147.821609 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -590.550258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.706997 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.248 local terms energy: -160.481609 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -51.271 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -583.304135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.688681 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -171.484 Base-Backbone interact. energy: 0.384 local terms energy: -151.547740 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -574.391524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.671564 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.002 local terms energy: -152.388802 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -575.398665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.398665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565456 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -162.611 Base-Backbone interact. energy: 0.236 local terms energy: -149.922255 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -567.404510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.404510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.910549 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.017 local terms energy: -144.851307 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.999 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -542.066900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.066900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.365859 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.018 local terms energy: -139.828048 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -546.488719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.488719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982349 (E_RNA) where: Base-Base interactions energy: -406.862 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.632 local terms energy: -139.488399 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.476 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: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -599.829917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.933597 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.049 local terms energy: -158.650713 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -602.206342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.206342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671742 (E_RNA) where: Base-Base interactions energy: -442.086 where: short stacking energy: -170.921 Base-Backbone interact. energy: 0.012 local terms energy: -160.598582 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -589.858386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573593 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.001 local terms energy: -156.292348 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -586.745521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992908 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.002 local terms energy: -161.391109 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -579.849137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198106 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -168.322 Base-Backbone interact. energy: 0.931 local terms energy: -147.463329 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -578.218472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.364415 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.042 local terms energy: -145.892451 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -573.251060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686710 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.004 local terms energy: -153.330921 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -564.173320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.770806 (E_RNA) where: Base-Base interactions energy: -417.922 where: short stacking energy: -163.953 Base-Backbone interact. energy: 1.653 local terms energy: -148.502117 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -47.583 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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -540.752660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.752660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.425112 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -160.757 Base-Backbone interact. energy: 0.072 local terms energy: -131.578212 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -531.288679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.288679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.834648 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.005 local terms energy: -136.371491 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -47.023 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -607.650235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.650235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.710802 (E_RNA) where: Base-Base interactions energy: -446.952 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.001 local terms energy: -160.758592 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -51.721 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: 468 Temperature: 0.950000 Total energy: -594.183140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226374 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -172.674 Base-Backbone interact. energy: 0.002 local terms energy: -156.186437 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -593.988119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.194092 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.001 local terms energy: -152.723797 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -578.679069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848054 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.043 local terms energy: -146.550512 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -587.871492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.560220 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.011 local terms energy: -160.386656 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.149 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -568.784643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.784643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092903 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -162.328 Base-Backbone interact. energy: 0.345 local terms energy: -151.914655 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.750 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: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -562.330990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.330990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880399 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.006 local terms energy: -150.635337 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -50.405 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -564.907345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.907345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.448567 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.001 local terms energy: -151.124079 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -547.890199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.890199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957306 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.592 local terms energy: -135.059362 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -547.514221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.514221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.772331 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -158.129 Base-Backbone interact. energy: 0.130 local terms energy: -141.610870 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -47.294 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -610.585968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.585968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.747469 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.001 local terms energy: -168.585983 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -600.071045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.071045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537654 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.041 local terms energy: -163.260573 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -599.339705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502818 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.005 local terms energy: -161.473695 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -47.295 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -586.267903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.267903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465491 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.004 local terms energy: -158.210790 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -585.706307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.706307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808557 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.004 local terms energy: -149.643727 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -575.392326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602363 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.017 local terms energy: -149.322430 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -50.172 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -561.921891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.921891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040478 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.292 local terms energy: -142.047436 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -565.858533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.858533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.643214 (E_RNA) where: Base-Base interactions energy: -422.647 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.002 local terms energy: -143.994795 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -543.919191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.340116 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.047 local terms energy: -131.920296 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -539.811238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.811238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.346968 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.016 local terms energy: -137.695069 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -49.501 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: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -605.008243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.008243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.382214 (E_RNA) where: Base-Base interactions energy: -436.977 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.001 local terms energy: -168.404270 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -53.262 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -606.103676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.103676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247709 (E_RNA) where: Base-Base interactions energy: -444.178 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.019 local terms energy: -162.050371 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -590.425968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.781169 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.004 local terms energy: -162.208763 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.260 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: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -591.342116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.342116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.629747 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.001 local terms energy: -160.565203 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -50.335 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: 470 Temperature: 1.100000 Total energy: -576.637988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.637988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.025760 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.000 local terms energy: -152.450055 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -574.805131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.805131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.022151 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -159.129 Base-Backbone interact. energy: 0.648 local terms energy: -150.299876 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -549.040681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.713513 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.049 local terms energy: -144.771637 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -564.713918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392809 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.009 local terms energy: -156.786079 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -557.836789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.836789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.122402 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -156.634 Base-Backbone interact. energy: 0.916 local terms energy: -149.068299 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -542.057058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.057058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.313837 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.009 local terms energy: -129.580464 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -50.776 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -609.544056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.544056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.925640 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.002 local terms energy: -173.308941 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -53.995 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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -604.054137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.152141 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.075 local terms energy: -166.854746 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -51.285 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: 471 Temperature: 1.000000 Total energy: -586.473493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662984 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.175 local terms energy: -159.077148 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.187 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -598.983901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.983901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169743 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.001 local terms energy: -160.488724 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -586.791321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.791321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.972561 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.002 local terms energy: -150.558402 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -566.338913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553107 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.083 local terms energy: -142.694891 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -552.006987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.006987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.214923 (E_RNA) where: Base-Base interactions energy: -411.675 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.164 local terms energy: -141.488976 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -573.150567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680763 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.124 local terms energy: -153.192119 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.857 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: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -572.313725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758198 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.007 local terms energy: -147.876798 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -539.912651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.568842 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.043 local terms energy: -133.239524 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -613.778768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.778768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.968066 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -176.879 Base-Backbone interact. energy: -0.001 local terms energy: -172.697518 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -52.704 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -608.233645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.233645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279878 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.001 local terms energy: -169.208299 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -589.246298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.246298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336293 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.002 local terms energy: -160.412796 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -586.927581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.927581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470963 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.004 local terms energy: -155.597526 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.725 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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -578.229722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396378 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.001 local terms energy: -150.351527 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.970 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: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -555.734327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963307 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.053 local terms energy: -129.157656 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -569.449210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.449210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804696 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.002 local terms energy: -152.968920 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.972 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: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -562.577380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.577380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885122 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.001 local terms energy: -142.674601 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -541.597166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.141481 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.214 local terms energy: -135.333513 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -532.016617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.553213 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.012 local terms energy: -142.200090 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -611.252118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.252118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.481069 (E_RNA) where: Base-Base interactions energy: -447.098 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.000 local terms energy: -164.382703 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -592.915115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109423 (E_RNA) where: Base-Base interactions energy: -441.224 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.076 local terms energy: -151.809179 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.113 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: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -588.135338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434343 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.001 local terms energy: -168.125606 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -591.018072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282913 (E_RNA) where: Base-Base interactions energy: -438.837 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.122 local terms energy: -152.323686 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -579.673656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.673656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001292 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.013 local terms energy: -156.221687 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -579.903015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961704 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.003 local terms energy: -155.887865 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -570.613397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.613397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.074319 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.002 local terms energy: -151.331681 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -561.542485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.542485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164384 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.489 local terms energy: -144.049806 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -560.941018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.941018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328174 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.001 local terms energy: -133.670782 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -50.665 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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -525.492815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.492815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.454170 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.012 local terms energy: -123.986937 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -611.166476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.166476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.706866 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.058 local terms energy: -172.074645 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -52.237 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: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -599.488415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848291 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.180 local terms energy: -155.439249 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -595.493905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.493905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798228 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.000 local terms energy: -164.643023 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.385 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: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -581.648111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.648111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.012557 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -151.288737 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.846386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886567 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.004 local terms energy: -152.850094 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -579.248073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167069 (E_RNA) where: Base-Base interactions energy: -427.559 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.003 local terms energy: -152.605478 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.879 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: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -573.568578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.568578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276448 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.001 local terms energy: -149.355453 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -560.110992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.419694 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.001 local terms energy: -137.484307 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.238 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: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -558.663871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.663871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.836389 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.403 local terms energy: -153.093516 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -539.140228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.140228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.473642 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.240 local terms energy: -133.210510 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -47.455 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: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -619.570889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.570889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.717662 (E_RNA) where: Base-Base interactions energy: -448.442 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.122 local terms energy: -171.153323 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -594.446854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.564144 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.003 local terms energy: -154.429654 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -50.495 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -599.132905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.290369 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.001 local terms energy: -165.901674 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -584.317121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630166 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.000 local terms energy: -160.065427 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -580.808379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173726 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.001 local terms energy: -151.041328 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -578.918980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.918980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.436092 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.010 local terms energy: -155.086983 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -566.108839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.942068 (E_RNA) where: Base-Base interactions energy: -409.655 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.017 local terms energy: -157.270269 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -48.745 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: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -568.577295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.972209 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.013 local terms energy: -141.663749 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -544.441362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.441362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.881207 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.001 local terms energy: -142.608574 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -543.598171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.598171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.019205 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.244 local terms energy: -143.387818 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -612.502393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.502393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.722746 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.009 local terms energy: -173.649688 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.314 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: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -607.944829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.944829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355079 (E_RNA) where: Base-Base interactions energy: -442.732 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.001 local terms energy: -165.621973 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -48.981 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: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -601.457214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769624 (E_RNA) where: Base-Base interactions energy: -446.756 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.001 local terms energy: -155.012509 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -51.146 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: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -589.356006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789573 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.003 local terms energy: -159.469858 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.814 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: 476 Temperature: 1.100000 Total energy: -586.706588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.706588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952445 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.166 local terms energy: -158.113276 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -52.360 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -581.631198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.631198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844451 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.004 local terms energy: -152.437108 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -571.334956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.334956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981177 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.006 local terms energy: -148.328868 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -49.488 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -558.662993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.662993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986931 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.017 local terms energy: -138.638443 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -558.526030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.526030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827469 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.173 local terms energy: -136.895124 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -555.849265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.228242 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.001 local terms energy: -147.403921 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -610.210482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.210482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.793506 (E_RNA) where: Base-Base interactions energy: -441.725 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.082 local terms energy: -168.986143 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -51.853 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: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -610.817766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.817766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.976077 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.002 local terms energy: -170.709618 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -52.067 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -596.053399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.414970 (E_RNA) where: Base-Base interactions energy: -435.706 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.002 local terms energy: -160.707404 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -587.050016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.050016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.363373 (E_RNA) where: Base-Base interactions energy: -438.345 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.406 local terms energy: -148.612316 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -589.622709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947294 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.005 local terms energy: -155.901952 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.803 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: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -582.708772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.708772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173322 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.002 local terms energy: -148.255913 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.100 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -558.272844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.272844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.504100 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.157 local terms energy: -143.951070 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -567.712878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801818 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.014 local terms energy: -147.543639 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -551.627340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.627340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271720 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.244 local terms energy: -132.682188 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -534.382481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.382481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.027001 (E_RNA) where: Base-Base interactions energy: -399.175 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.041 local terms energy: -135.811009 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.379 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: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -615.956226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.956226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.171010 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.001 local terms energy: -168.284487 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -599.291730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437791 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.001 local terms energy: -169.292922 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -593.544160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.821009 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.000 local terms energy: -160.560633 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -579.072498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529121 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.011 local terms energy: -148.967829 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -592.587738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.587738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.853447 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.000 local terms energy: -163.550661 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -583.237384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.237384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.683362 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.001 local terms energy: -150.469582 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -587.718158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.815054 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.007 local terms energy: -154.743763 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -550.924251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.924251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404220 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -158.267 Base-Backbone interact. energy: 0.120 local terms energy: -148.493660 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -543.395849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.395849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640480 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.010 local terms energy: -136.161234 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -560.709098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.709098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.218465 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -159.841 Base-Backbone interact. energy: 0.881 local terms energy: -151.737025 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -606.536586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.536586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897628 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -165.856419 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -605.877600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.877600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.000245 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.189 local terms energy: -171.880421 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -598.198758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.198758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.696394 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.003 local terms energy: -158.285309 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.968 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -586.679683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.891796 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.005 local terms energy: -158.483694 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -581.192217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.546038 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.002 local terms energy: -150.563533 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.603 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -574.592219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.820454 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.004 local terms energy: -153.777537 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -568.505158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.505158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.960663 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.043 local terms energy: -144.362952 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -558.853561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.853561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935708 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.002 local terms energy: -135.178927 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -538.234674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.234674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.614521 (E_RNA) where: Base-Base interactions energy: -413.610 where: short stacking energy: -158.201 Base-Backbone interact. energy: 2.507 local terms energy: -127.510969 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -45.905 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: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -549.240872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.240872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.660479 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.014 local terms energy: -134.975434 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -603.998464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.998464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164269 (E_RNA) where: Base-Base interactions energy: -442.394 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.001 local terms energy: -161.769698 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -52.083 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: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -594.979131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.979131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.139899 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.281 local terms energy: -150.855311 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.864 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -597.605646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.605646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749261 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.004 local terms energy: -164.671060 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -585.520962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602512 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.004 local terms energy: -155.884753 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -582.351182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.488271 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.122 local terms energy: -156.517665 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -575.123322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.462504 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -152.397809 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -548.425493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.425493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.693789 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.210 local terms energy: -134.361055 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -559.751799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021770 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.023 local terms energy: -150.409925 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -551.733735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.733735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267410 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -154.661 Base-Backbone interact. energy: 0.959 local terms energy: -146.766415 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -535.850596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.850596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.058376 (E_RNA) where: Base-Base interactions energy: -397.863 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.013 local terms energy: -138.182244 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -46.954 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: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -606.657345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.657345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849705 (E_RNA) where: Base-Base interactions energy: -444.170 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.001 local terms energy: -162.678713 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -598.975785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.249809 (E_RNA) where: Base-Base interactions energy: -444.981 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.001 local terms energy: -154.268508 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -585.782976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.782976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.948638 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.001 local terms energy: -158.012896 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.478 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -590.507107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630622 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.025 local terms energy: -158.161657 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -53.794 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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -584.009465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.053835 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.004 local terms energy: -154.582459 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -560.545525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.976687 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.149 local terms energy: -142.010760 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -570.562024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.562024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210109 (E_RNA) where: Base-Base interactions energy: -419.358 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.004 local terms energy: -151.848269 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.713 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: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -563.806650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339565 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.002 local terms energy: -144.782666 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -559.342625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.342625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.976978 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.123 local terms energy: -146.927098 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -552.761829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.761829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.725617 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -158.742 Base-Backbone interact. energy: 0.411 local terms energy: -144.157072 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -609.001518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.001518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.240615 (E_RNA) where: Base-Base interactions energy: -443.506 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -165.733551 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -602.736532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.825104 (E_RNA) where: Base-Base interactions energy: -446.513 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.001 local terms energy: -156.310873 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -51.033 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -589.763790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.912181 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.002 local terms energy: -151.471687 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.231 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -597.761801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.761801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.792493 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.619 local terms energy: -162.624592 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -48.866 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: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -588.214441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529152 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.178 local terms energy: -148.375239 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -571.208558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.478126 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.123 local terms energy: -155.081812 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -571.737862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011483 (E_RNA) where: Base-Base interactions energy: -426.316 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.042 local terms energy: -145.652776 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -562.901324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.901324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062937 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.046 local terms energy: -132.935755 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -555.564829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.564829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149221 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.001 local terms energy: -144.593766 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -544.788657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.788657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.947583 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.003 local terms energy: -139.484250 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -50.871 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: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -613.138331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.138331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.462951 (E_RNA) where: Base-Base interactions energy: -444.491 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.017 local terms energy: -168.955256 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -600.436891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.436891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.481752 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.292 local terms energy: -164.188894 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -592.807145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.807145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.072396 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.004 local terms energy: -156.917801 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -581.568177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079469 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.001 local terms energy: -157.382329 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.772 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: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -592.978654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.148604 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.001 local terms energy: -156.675275 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -574.206072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.206072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421059 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.005 local terms energy: -163.804477 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -573.883257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060903 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -163.455 Base-Backbone interact. energy: 0.075 local terms energy: -150.230295 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -556.926448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.926448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388263 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.002 local terms energy: -138.154388 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -549.215177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.215177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.199929 (E_RNA) where: Base-Base interactions energy: -415.353 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.025 local terms energy: -134.821276 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -555.894664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343176 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.001 local terms energy: -140.888233 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.449 (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: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -603.373488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.609140 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.001 local terms energy: -166.322211 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -597.359161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391359 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.009 local terms energy: -153.800276 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -592.320888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.331195 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -165.045 Base-Backbone interact. energy: 0.864 local terms energy: -162.523592 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -48.963 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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -591.117521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.117521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298779 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.006 local terms energy: -157.628896 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -581.546999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.546999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.737270 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.002 local terms energy: -153.591851 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -583.286615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377650 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.000 local terms energy: -152.984080 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.883 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -561.300295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514090 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.043 local terms energy: -146.950279 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -562.346664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803323 (E_RNA) where: Base-Base interactions energy: -425.118 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.042 local terms energy: -137.874621 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -556.922549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176367 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.001 local terms energy: -139.531057 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -525.425885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.425885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.968595 (E_RNA) where: Base-Base interactions energy: -397.100 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.001 local terms energy: -128.867525 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -610.915492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.915492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.975448 (E_RNA) where: Base-Base interactions energy: -447.154 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.022 local terms energy: -163.799118 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -52.234 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -600.728901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.728901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.289894 (E_RNA) where: Base-Base interactions energy: -436.230 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.002 local terms energy: -165.058171 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -593.467074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.467074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762277 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.002 local terms energy: -163.655732 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.634 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: 485 Temperature: 1.050000 Total energy: -593.061781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998588 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.005 local terms energy: -166.214210 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.986 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: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -584.205141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305274 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.001 local terms energy: -151.867038 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -564.511422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712310 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.012 local terms energy: -144.882165 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -561.427971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.427971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.082137 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.007 local terms energy: -155.415211 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.138 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: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -570.629175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.966994 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.004 local terms energy: -147.306962 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -556.741187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.383928 (E_RNA) where: Base-Base interactions energy: -415.607 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.003 local terms energy: -141.774368 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -526.927620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.927620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.408783 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.015 local terms energy: -137.107900 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -611.246536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.246536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.526592 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.000 local terms energy: -171.588573 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -599.198546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.198546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371719 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.772 local terms energy: -164.065281 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -598.328621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733637 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.456 local terms energy: -153.106065 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -582.689963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.689963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.030213 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.005 local terms energy: -152.131035 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.181 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: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -589.712239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880355 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.001 local terms energy: -161.494967 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -567.318575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.318575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.663347 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.006 local terms energy: -151.429261 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -574.322167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513517 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.239 local terms energy: -153.690689 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -553.322995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.868202 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.251 local terms energy: -138.983063 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -550.807334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.807334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977367 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -158.200 Base-Backbone interact. energy: 0.521 local terms energy: -130.818829 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -47.020 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: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -539.660147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.660147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818267 (E_RNA) where: Base-Base interactions energy: -408.578 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.358 local terms energy: -130.882230 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -616.083601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.083601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.143915 (E_RNA) where: Base-Base interactions energy: -440.358 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.000 local terms energy: -175.785451 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -51.741 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: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -601.726771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161929 (E_RNA) where: Base-Base interactions energy: -434.446 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.002 local terms energy: -167.714422 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -50.682 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: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -588.659527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829823 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.582 local terms energy: -159.791970 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.363 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: 487 Temperature: 1.050000 Total energy: -577.794134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869263 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.023 local terms energy: -150.594641 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.810 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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -587.100369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.178320 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.000 local terms energy: -144.726242 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -47.200 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -573.905687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.317947 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.001 local terms energy: -142.515376 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -583.058925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105073 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.001 local terms energy: -149.708962 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -47.526 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: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -555.831846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.831846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077307 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -157.116 Base-Backbone interact. energy: 0.092 local terms energy: -141.760378 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -570.330875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.330875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.470600 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.001 local terms energy: -157.747525 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -52.610 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: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -545.880821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.880821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.832541 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.623 local terms energy: -142.927968 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -607.192985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.192985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.239422 (E_RNA) where: Base-Base interactions energy: -433.300 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.239 local terms energy: -173.706006 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -600.575022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.575022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791459 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.001 local terms energy: -160.631674 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -590.683672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.894730 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.001 local terms energy: -160.864862 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -584.156820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.156820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.269861 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.005 local terms energy: -148.636691 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -591.255677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.255677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472485 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.002 local terms energy: -157.288282 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -572.994956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.994956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302740 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.002 local terms energy: -153.276454 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -49.989 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: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -560.965263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.596403 (E_RNA) where: Base-Base interactions energy: -403.527 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.024 local terms energy: -158.045019 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -47.930 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: 488 Temperature: 1.250000 Total energy: -563.542611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104358 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.001 local terms energy: -144.786763 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -50.862 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: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -550.280661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.280661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088942 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.025 local terms energy: -137.153160 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -49.777 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: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -539.226196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.226196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.979945 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.036 local terms energy: -130.216652 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -606.524711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.524711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.958865 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.630 local terms energy: -168.443408 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.109 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: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -594.735220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556089 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.042 local terms energy: -159.213026 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.723 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: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -594.436456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.656148 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.003 local terms energy: -160.470761 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.554 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -595.841076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.841076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268464 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.001 local terms energy: -164.446927 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.440 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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -586.807069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.807069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830417 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.001 local terms energy: -158.414199 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -50.276 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: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -570.903102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.903102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999526 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.229 local terms energy: -148.025324 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -571.126308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.126308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788028 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.009 local terms energy: -153.440314 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.974 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: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -563.484544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.484544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613055 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.001 local terms energy: -145.432913 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -560.469436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.844953 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.013 local terms energy: -139.372474 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -536.950085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.950085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.033966 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -153.431 Base-Backbone interact. energy: 0.150 local terms energy: -135.354001 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -47.877 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -609.418801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.418801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.499092 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -170.041 Base-Backbone interact. energy: 0.288 local terms energy: -162.419102 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.883 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -605.124552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.124552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.270735 (E_RNA) where: Base-Base interactions energy: -449.657 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.002 local terms energy: -155.611924 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -594.641604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.641604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.181919 (E_RNA) where: Base-Base interactions energy: -438.016 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.005 local terms energy: -157.160434 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -50.905 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: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -590.357931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849016 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.043 local terms energy: -158.535450 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -51.325 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: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -583.152853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.152853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721445 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.001 local terms energy: -157.794728 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.688 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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -569.809573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.809573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303543 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.024 local terms energy: -145.938484 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -50.625 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: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -559.812494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.380921 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.007 local terms energy: -137.379586 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -49.212 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: 490 Temperature: 1.250000 Total energy: -566.339032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673490 (E_RNA) where: Base-Base interactions energy: -419.575 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.002 local terms energy: -147.096502 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -561.589951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.589951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876996 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.243 local terms energy: -138.906540 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -550.412247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082210 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -160.315 Base-Backbone interact. energy: 0.207 local terms energy: -143.351291 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -605.386488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.566663 (E_RNA) where: Base-Base interactions energy: -454.689 where: short stacking energy: -177.504 Base-Backbone interact. energy: -0.001 local terms energy: -151.360170 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -597.744674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.744674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.278889 (E_RNA) where: Base-Base interactions energy: -440.541 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.003 local terms energy: -157.734355 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.589 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -598.002160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.002160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506517 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.002 local terms energy: -160.360731 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -590.679269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.679269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957784 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.000 local terms energy: -158.383441 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.826 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: 491 Temperature: 1.100000 Total energy: -588.893113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.058506 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.000 local terms energy: -156.769590 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -562.799314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269415 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.009 local terms energy: -151.592979 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -558.542615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.542615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.035338 (E_RNA) where: Base-Base interactions energy: -400.329 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.020 local terms energy: -158.686245 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -44.535 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: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -557.319818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.319818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.686251 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.130 local terms energy: -141.920173 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -49.125 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: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -560.105313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390857 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.002 local terms energy: -134.759968 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -542.921185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.921185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.357102 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -158.557 Base-Backbone interact. energy: 2.037 local terms energy: -139.103395 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.766 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -608.568261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.568261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.704846 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.004 local terms energy: -167.893554 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -596.289248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.289248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524283 (E_RNA) where: Base-Base interactions energy: -439.544 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.004 local terms energy: -157.629364 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -593.360330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.438517 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.002 local terms energy: -161.908399 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.791 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -592.386995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.765628 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.001 local terms energy: -159.252597 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.051 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: 492 Temperature: 1.100000 Total energy: -581.213997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.213997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.449014 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.245 local terms energy: -156.922188 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.624 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: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -568.183211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550121 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.002 local terms energy: -141.643382 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -565.772873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281074 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.042 local terms energy: -148.848976 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -561.923921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.923921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.273953 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.020 local terms energy: -149.338326 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -557.606450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.606450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906240 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.291 local terms energy: -144.235586 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -544.542623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.231367 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.002 local terms energy: -141.356406 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -612.348462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.348462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.475301 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.001 local terms energy: -169.807416 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -51.392 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: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -602.823586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.020202 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.001 local terms energy: -159.793770 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.170 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: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -598.506079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.100798 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.000 local terms energy: -161.162774 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -51.640 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: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -592.619783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.890485 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.005 local terms energy: -159.818479 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -576.095164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.095164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.886949 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.002 local terms energy: -143.681912 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.660 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: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -572.019589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.019589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.323070 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.211 local terms energy: -142.602378 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -570.474611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657301 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.008 local terms energy: -138.989313 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -559.501038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.501038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.971445 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.003 local terms energy: -144.358824 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -546.854782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.854782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107286 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.093 local terms energy: -138.793635 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -551.188286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545053 (E_RNA) where: Base-Base interactions energy: -416.938 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.002 local terms energy: -134.974967 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -608.042923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.042923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.229146 (E_RNA) where: Base-Base interactions energy: -448.467 where: short stacking energy: -175.885 Base-Backbone interact. energy: -0.001 local terms energy: -159.760845 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -613.104298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.104298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.254455 (E_RNA) where: Base-Base interactions energy: -451.782 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.003 local terms energy: -161.469786 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.773 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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -598.101204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258130 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.000 local terms energy: -160.971653 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -585.286737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487580 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.001 local terms energy: -161.061813 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.100 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: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -577.477965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959685 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.161 local terms energy: -157.858395 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -578.186487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434494 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.239 local terms energy: -151.463905 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -562.544827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093746 (E_RNA) where: Base-Base interactions energy: -412.876 where: short stacking energy: -155.376 Base-Backbone interact. energy: 1.921 local terms energy: -152.138598 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -48.160 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: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -551.782481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.782481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.163494 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.005 local terms energy: -132.254629 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -562.704499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.151020 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.000 local terms energy: -148.188039 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -48.958 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: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -544.281831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.281831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.882807 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.026 local terms energy: -139.731565 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -610.055760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.055760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.178695 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.000 local terms energy: -167.905144 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -49.370 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -611.425738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.425738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.741338 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.002 local terms energy: -172.515008 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -602.666095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.666095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890238 (E_RNA) where: Base-Base interactions energy: -441.414 where: short stacking energy: -173.768 Base-Backbone interact. energy: -0.003 local terms energy: -165.170823 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -594.264354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649384 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -166.934 Base-Backbone interact. energy: 0.351 local terms energy: -158.386248 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -585.622894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896217 (E_RNA) where: Base-Base interactions energy: -432.422 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.009 local terms energy: -153.464892 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -570.047357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.047357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478429 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.008 local terms energy: -148.986786 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -578.448261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.448261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.349789 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.001 local terms energy: -162.536673 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -563.835093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.835093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.255268 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.003 local terms energy: -140.177431 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -548.967581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.898866 (E_RNA) where: Base-Base interactions energy: -399.628 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.003 local terms energy: -150.267413 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -553.893578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.893578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465025 (E_RNA) where: Base-Base interactions energy: -408.334 where: short stacking energy: -158.670 Base-Backbone interact. energy: 0.449 local terms energy: -147.616302 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -615.424334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.586748 (E_RNA) where: Base-Base interactions energy: -444.854 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.001 local terms energy: -170.732305 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -610.325299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.325299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.548979 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.000 local terms energy: -169.621635 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -593.400926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602850 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.042 local terms energy: -152.563092 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -48.490 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: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -586.827877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.827877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960137 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.001 local terms energy: -156.944169 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -595.368542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706422 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.014 local terms energy: -159.155515 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.219 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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -585.799102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.799102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.077828 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.001 local terms energy: -160.462189 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -576.506629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.506629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602555 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.001 local terms energy: -141.726506 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -561.035934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226772 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.002 local terms energy: -141.184028 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -557.218078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.515606 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -159.378 Base-Backbone interact. energy: 0.112 local terms energy: -147.773473 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -556.723459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.723459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.092036 (E_RNA) where: Base-Base interactions energy: -404.104 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.006 local terms energy: -152.982355 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -603.628290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.628290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794431 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.122 local terms energy: -162.005224 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.511 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -601.513572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.948127 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.042 local terms energy: -161.763891 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -602.613623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.613623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.877091 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.004 local terms energy: -161.344242 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -589.584229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.757692 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.101 local terms energy: -154.013302 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -589.827436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.120751 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.060 local terms energy: -158.210517 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -577.399921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511821 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.044 local terms energy: -156.040584 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -568.277121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981217 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.003 local terms energy: -148.738424 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -549.742403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.742403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.267303 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.001 local terms energy: -136.647039 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -561.306712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.306712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.018521 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.001 local terms energy: -142.968635 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.615 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: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -540.198510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.198510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155070 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.005 local terms energy: -130.944109 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -604.939050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.939050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221631 (E_RNA) where: Base-Base interactions energy: -445.285 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.326 local terms energy: -159.611040 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -601.761522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.951837 (E_RNA) where: Base-Base interactions energy: -448.303 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.001 local terms energy: -153.661772 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -594.398225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.398225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544048 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -170.785 Base-Backbone interact. energy: 0.441 local terms energy: -161.513489 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -588.626935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.626935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210706 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -167.296 Base-Backbone interact. energy: 2.034 local terms energy: -165.369443 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.718 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: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -578.584636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.584636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960578 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.122 local terms energy: -157.097903 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -586.429612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.429612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.595346 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.000 local terms energy: -154.116232 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -548.840047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.840047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.030992 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -152.011 Base-Backbone interact. energy: 1.576 local terms energy: -149.470335 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -556.070818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430708 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -155.734 Base-Backbone interact. energy: 0.913 local terms energy: -142.264409 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.414 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: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -546.065444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.065444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.724900 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.088 local terms energy: -140.715282 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -560.031857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.031857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589933 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.002 local terms energy: -138.535257 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -605.077178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.077178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.247034 (E_RNA) where: Base-Base interactions energy: -452.261 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.001 local terms energy: -152.984896 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -600.985261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.985261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.303302 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.002 local terms energy: -164.958520 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -50.048 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: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -594.546641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.546641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.677940 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -165.189 Base-Backbone interact. energy: 1.155 local terms energy: -162.405230 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -599.040159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609543 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.001 local terms energy: -162.489810 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.611 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: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -604.167730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.167730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435349 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.002 local terms energy: -161.227595 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -566.272448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.272448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010104 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.006 local terms energy: -147.908702 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -571.583399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.583399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813066 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -157.011 Base-Backbone interact. energy: 1.290 local terms energy: -154.903111 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -552.726352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.726352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.050892 (E_RNA) where: Base-Base interactions energy: -409.523 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.005 local terms energy: -144.448946 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -542.517576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.517576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.862316 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.001 local terms energy: -130.463838 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -540.887716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.609546 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.011 local terms energy: -131.983224 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -606.585066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.585066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800276 (E_RNA) where: Base-Base interactions energy: -446.179 where: short stacking energy: -175.011 Base-Backbone interact. energy: -0.001 local terms energy: -160.620204 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -594.847396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.847396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.061766 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.314 local terms energy: -161.060352 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -602.609710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803359 (E_RNA) where: Base-Base interactions energy: -451.106 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.001 local terms energy: -151.696556 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -587.557813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868293 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.612 local terms energy: -159.359293 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -570.408737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.408737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.069703 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.028 local terms energy: -143.443049 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -573.433706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563750 (E_RNA) where: Base-Base interactions energy: -422.187 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.001 local terms energy: -151.376152 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -574.591999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.591999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911335 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.003 local terms energy: -151.342093 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -566.125866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.125866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238219 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.000 local terms energy: -140.666525 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -541.823274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.823274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.267098 (E_RNA) where: Base-Base interactions energy: -405.755 where: short stacking energy: -151.263 Base-Backbone interact. energy: -0.283 local terms energy: -136.228787 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -528.124067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.124067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.641862 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.005 local terms energy: -135.869442 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -606.924479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.924479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268427 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.004 local terms energy: -165.438320 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -602.008014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041614 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.003 local terms energy: -163.771554 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -591.084346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.084346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227709 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.003 local terms energy: -159.194971 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -579.714624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.944165 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.128 local terms energy: -156.079817 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.163 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: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -586.956904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.956904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401368 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.000 local terms energy: -152.887801 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -567.748776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.748776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.053903 (E_RNA) where: Base-Base interactions energy: -420.133 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.006 local terms energy: -149.388502 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -574.433793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.433793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176462 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.003 local terms energy: -158.501847 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -565.120093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.120093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.356282 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.291 local terms energy: -145.885034 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -547.369127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.369127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.745092 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.004 local terms energy: -130.007241 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -542.237978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.679605 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.046 local terms energy: -121.540688 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -44.124 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13920696 moves confirmed later: 14129605 all moves confirmed: 28050301 percent of confirmed moves: 3.506288 current total energy: -547.722945 recalc. total energy: -547.722945 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16244976 moves confirmed later: 16463175 all moves confirmed: 32708151 percent of confirmed moves: 4.088519 current total energy: -584.870486 recalc. total energy: -584.870486 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14022932 moves confirmed later: 14222923 all moves confirmed: 28245855 percent of confirmed moves: 3.530732 current total energy: -555.366786 recalc. total energy: -555.366786 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14063715 moves confirmed later: 14281965 all moves confirmed: 28345680 percent of confirmed moves: 3.543210 current total energy: -565.863373 recalc. total energy: -565.863373 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14841084 moves confirmed later: 15054653 all moves confirmed: 29895737 percent of confirmed moves: 3.736967 current total energy: -523.652958 recalc. total energy: -523.652958 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14568457 moves confirmed later: 14770686 all moves confirmed: 29339143 percent of confirmed moves: 3.667393 current total energy: -546.850195 recalc. total energy: -546.850195 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13780834 moves confirmed later: 13980413 all moves confirmed: 27761247 percent of confirmed moves: 3.470156 current total energy: -545.076860 recalc. total energy: -545.076860 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14229356 moves confirmed later: 14442447 all moves confirmed: 28671803 percent of confirmed moves: 3.583975 current total energy: -517.140296 recalc. total energy: -517.140296 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16349718 moves confirmed later: 16590336 all moves confirmed: 32940054 percent of confirmed moves: 4.117507 current total energy: -505.270885 recalc. total energy: -505.270885 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14763356 moves confirmed later: 14976575 all moves confirmed: 29739931 percent of confirmed moves: 3.717491 current total energy: -472.009914 recalc. total energy: -472.009914 out arg RESULTS//1/H16-e15839b8_01 Time of doing 8000000 iterations: 5529.824 seconds